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(3S,10R,13R)-10,13-dimethyl-17-((S)-6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl methyl (4-nitrophenyl) phosphate

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(3S,10R,13R)-10,13-dimethyl-17-((S)-6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl methyl (4-nitrophenyl) phosphate
SpectraBase Compound ID HqpHOiYbFGI
InChI InChI=1S/C34H52NO6P/c1-23(2)8-7-9-24(3)30-16-17-31-29-15-10-25-22-28(18-20-33(25,4)32(29)19-21-34(30,31)5)41-42(38,39-6)40-27-13-11-26(12-14-27)35(36)37/h10-14,23-24,28-32H,7-9,15-22H2,1-6H3/t24-,28-,29?,30?,31?,32?,33-,34+,42?/m0/s1
InChIKey PVBAOYQGOAQJRE-NAHRCOCRSA-N
Mol Weight 601.8 g/mol
Molecular Formula C34H52NO6P
Exact Mass 601.353225 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2NQFtyb2yPj
Name (3S,10R,13R)-10,13-Dimethyl-17-((S)-6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[A]phenanthren-3-yl methyl 4-nitrophenyl phosphate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 601.353225390 u
Formula C34H52NO6P
InChI InChI=1S/C34H52NO6P/c1-23(2)8-7-9-24(3)30-16-17-31-29-15-10-25-22-28(18-20-33(25,4)32(29)19-21-34(30,31)5)41-42(38,39-6)40-27-13-11-26(12-14-27)35(36)37/h10-14,23-24,28-32H,7-9,15-22H2,1-6H3/t24-,28-,29?,30?,31?,32?,33-,34+,42?/m0/s1
InChIKey PVBAOYQGOAQJRE-NAHRCOCRSA-N
Molecular Weight 601.765 g/mol
SMILES C1[C@](OP(OC2=CC=C(C=C2)[N+](=O)[O-])(=O)OC)(CC=2[C@@](C1)(C)C1C(C3[C@](C)(CC1)C(CC3)[C@@](C)(CCCC(C)C)[H])CC2)[H]