ethyl (4S)-4-[(3R,5R,6R,7S,8R,9R,10R,12S,13R,14R,17R)-12-acetyloxy-6-bromo-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C28H45BrO6 — CID 124916571

IUPACethyl (4S)-4-[(3R,5R,6R,7S,8R,9R,10R,12S,13R,14R,17R)-12-acetyloxy-6-bromo-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCCOC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3[C@H](O)[C@H](Br)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@@]21C
InChIInChI=1S/C28H45BrO6/c1-6-34-23(32)10-7-15(2)18-8-9-19-24-20(14-22(28(18,19)5)35-16(3)30)27(4)12-11-17(31)13-21(27)25(29)26(24)33/h15,17-22,24-26,31,33H,6-14H2,1-5H3/t15-,17+,18+,19+,20+,21-,22-,24-,25+,26-,27+,28+/m0/s1
InChIKeyNSAASBVAQBFDQD-FCRIEWDRSA-N
MW557.57 g/mol
LogP4.87
Rot. Bonds6

About ethyl (4S)-4-[(3R,5R,6R,7S,8R,9R,10R,12S,13R,14R,17R)-12-acetyloxy-6-bromo-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

ethyl (4S)-4-[(3R,5R,6R,7S,8R,9R,10R,12S,13R,14R,17R)-12-acetyloxy-6-bromo-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 124916571) has the molecular formula C28H45BrO6 and a molecular weight of 557.57 g/mol. Its IUPAC name is ethyl (4S)-4-[(3R,5R,6R,7S,8R,9R,10R,12S,13R,14R,17R)-12-acetyloxy-6-bromo-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Nameethyl (4S)-4-[(3R,5R,6R,7S,8R,9R,10R,12S,13R,14R,17R)-12-acetyloxy-6-bromo-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID124916571
Molecular FormulaC28H45BrO6
Molecular Weight557.57 g/mol
Exact Mass556.24
IUPAC Nameethyl (4S)-4-[(3R,5R,6R,7S,8R,9R,10R,12S,13R,14R,17R)-12-acetyloxy-6-bromo-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCCOC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3[C@H](O)[C@H](Br)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@@]21C
InChIInChI=1S/C28H45BrO6/c1-6-34-23(32)10-7-15(2)18-8-9-19-24-20(14-22(28(18,19)5)35-16(3)30)27(4)12-11-17(31)13-21(27)25(29)26(24)33/h15,17-22,24-26,31,33H,6-14H2,1-5H3/t15-,17+,18+,19+,20+,21-,22-,24-,25+,26-,27+,28+/m0/s1
InChIKeyNSAASBVAQBFDQD-FCRIEWDRSA-N
XLogP4.87
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.57
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze ethyl (4S)-4-[(3R,5R,6R,7S,8R,9R,10R,12S,13R,14R,17R)-12-acetyloxy-6-bromo-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Related Compounds

ethyl (4S)-4-[(3R,5R,6R,8S,9R,10R,12S,13R,14S,17R)-3,12-diacetyloxy-6-bromo-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 162877791
ethyl (4R)-4-[(3R,5R,6R,8R,9S,10R,12S,13S,14R,17S)-3,12-diacetyloxy-6-bromo-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 125031744
ethyl (4S)-4-[(3R,5R,6R,8R,9S,10R,12S,13R,14S,17R)-3,12-diacetyloxy-6-bromo-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 99566117
methyl (4R)-4-[(8R,9S,10R,13R,14S,17R)-12-acetyloxy-3,6-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 91884937
ethyl (4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 11396723
ethyl (4R)-4-[(3R,5S,6R,10S,13R,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 158117572
(4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 101183557
methyl (4S)-4-[(3S,5S,6S,7R,8R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 99566105
methyl (4R)-4-[(3S,5R,7R,8S,9R,10S,12R,13R,14R,17S)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 124897018
methyl (4S)-4-[(3S,5R,7R,8R,9S,10S,12R,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 99572931
methyl 4-[(3R,5S,7R,12R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 6428113
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14R,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 9499567

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-[(3R,5R,6R,7S,8R,9R,10R,12S,13R,14R,17R)-12-acetyloxy-6-bromo-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of ethyl (4S)-4-[(3R,5R,6R,7S,8R,9R,10R,12S,13R,14R,17R)-12-acetyloxy-6-bromo-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 124916571) is ethyl (4S)-4-[(3R,5R,6R,7S,8R,9R,10R,12S,13R,14R,17R)-12-acetyloxy-6-bromo-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for ethyl (4S)-4-[(3R,5R,6R,7S,8R,9R,10R,12S,13R,14R,17R)-12-acetyloxy-6-bromo-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for ethyl (4S)-4-[(3R,5R,6R,7S,8R,9R,10R,12S,13R,14R,17R)-12-acetyloxy-6-bromo-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is CCOC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3[C@H](O)[C@H](Br)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@@]21C.
What is the InChIKey of ethyl (4S)-4-[(3R,5R,6R,7S,8R,9R,10R,12S,13R,14R,17R)-12-acetyloxy-6-bromo-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is NSAASBVAQBFDQD-FCRIEWDRSA-N. The full InChI is InChI=1S/C28H45BrO6/c1-6-34-23(32)10-7-15(2)18-8-9-19-24-20(14-22(28(18,19)5)35-16(3)30)27(4)12-11-17(31)13-21(27)25(29)26(24)33/h15,17-22,24-26,31,33H,6-14H2,1-5H3/t15-,17+,18+,19+,20+,21-,22-,24-,25+,26-,27+,28+/m0/s1.
What are the key properties of ethyl (4S)-4-[(3R,5R,6R,7S,8R,9R,10R,12S,13R,14R,17R)-12-acetyloxy-6-bromo-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
ethyl (4S)-4-[(3R,5R,6R,7S,8R,9R,10R,12S,13R,14R,17R)-12-acetyloxy-6-bromo-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 557.57 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-[(3R,5R,6R,7S,8R,9R,10R,12S,13R,14R,17R)-12-acetyloxy-6-bromo-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 124916571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).