methyl (4S)-4-[(3R,5R,8S,9R,10S,11S,12S,13S,14R,17S)-3-acetyloxy-11,12-dibromo-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

C27H42Br2O4 — CID 125031573

IUPACmethyl (4S)-4-[(3R,5R,8S,9R,10S,11S,12S,13S,14R,17S)-3-acetyloxy-11,12-dibromo-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
SMILESCOC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3[C@H](Br)[C@@H](Br)[C@]21C
InChIInChI=1S/C27H42Br2O4/c1-15(6-11-22(31)32-5)20-9-10-21-19-8-7-17-14-18(33-16(2)30)12-13-26(17,3)23(19)24(28)25(29)27(20,21)4/h15,17-21,23-25H,6-14H2,1-5H3/t15-,17+,18+,19-,20-,21+,23-,24-,25+,26-,27-/m0/s1
InChIKeyPHKGSDJTFGIGIZ-PCUHPMCISA-N
MW590.44 g/mol
LogP6.91
Rot. Bonds5

About methyl (4S)-4-[(3R,5R,8S,9R,10S,11S,12S,13S,14R,17S)-3-acetyloxy-11,12-dibromo-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

methyl (4S)-4-[(3R,5R,8S,9R,10S,11S,12S,13S,14R,17S)-3-acetyloxy-11,12-dibromo-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 125031573) has the molecular formula C27H42Br2O4 and a molecular weight of 590.44 g/mol. Its IUPAC name is methyl (4S)-4-[(3R,5R,8S,9R,10S,11S,12S,13S,14R,17S)-3-acetyloxy-11,12-dibromo-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 Namemethyl (4S)-4-[(3R,5R,8S,9R,10S,11S,12S,13S,14R,17S)-3-acetyloxy-11,12-dibromo-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 CID125031573
Molecular FormulaC27H42Br2O4
Molecular Weight590.44 g/mol
Exact Mass588.14
IUPAC Namemethyl (4S)-4-[(3R,5R,8S,9R,10S,11S,12S,13S,14R,17S)-3-acetyloxy-11,12-dibromo-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
SMILESCOC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3[C@H](Br)[C@@H](Br)[C@]21C
InChIInChI=1S/C27H42Br2O4/c1-15(6-11-22(31)32-5)20-9-10-21-19-8-7-17-14-18(33-16(2)30)12-13-26(17,3)23(19)24(28)25(29)27(20,21)4/h15,17-21,23-25H,6-14H2,1-5H3/t15-,17+,18+,19-,20-,21+,23-,24-,25+,26-,27-/m0/s1
InChIKeyPHKGSDJTFGIGIZ-PCUHPMCISA-N
XLogP6.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.44
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (4S)-4-[(3R,5R,8S,9R,10S,11S,12S,13S,14R,17S)-3-acetyloxy-11,12-dibromo-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

methyl 4-[(2S,4R,15R)-15-acetyloxy-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate
CID 45044689
methyl (4S)-4-[(1R,2S,4R,5S,6S,9R,10S,13R,15R,18S)-15-acetyloxy-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate
CID 125028966
methyl (4R)-4-[(3R,5R,8R,9R,10S,12S,13R,14R,17S)-3-acetyloxy-12-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]pentanoate
CID 124915631
methyl (4S)-4-[(3R,5R,8S,9S,10S,11R,13R,14S,17R)-3,11-diacetyloxy-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 99601374
methyl (4S)-4-[(3R,5R,8S,9R,10S,11S,13R,14R,17S)-3-acetyloxy-11-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]pentanoate
CID 125030299
methyl (4S)-4-[(3R,5R,8R,9R,10S,13S,14R,17S)-3-acetyloxy-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 125030331
methyl (4R)-4-[(3S,5S,8R,9R,10S,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 124922942
ethyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-12-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]pentanoate
CID 122182304
methyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 99597645
methyl (4R)-4-[(3S,5R,8R,9S,10S,12E,13R,14S,17R)-3-acetyloxy-12-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 71579854
methyl (4R)-4-[(5R,8R,9R,10S,11R,12S,13S,14R,17S)-11,12-diacetyloxy-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 125030738
methyl (4S)-4-[(5R,8S,9S,10S,11R,12R,13R,14S,17R)-11,12-diacetyloxy-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 99573719

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[(3R,5R,8S,9R,10S,11S,12S,13S,14R,17S)-3-acetyloxy-11,12-dibromo-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 methyl (4S)-4-[(3R,5R,8S,9R,10S,11S,12S,13S,14R,17S)-3-acetyloxy-11,12-dibromo-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 125031573) is methyl (4S)-4-[(3R,5R,8S,9R,10S,11S,12S,13S,14R,17S)-3-acetyloxy-11,12-dibromo-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 methyl (4S)-4-[(3R,5R,8S,9R,10S,11S,12S,13S,14R,17S)-3-acetyloxy-11,12-dibromo-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 methyl (4S)-4-[(3R,5R,8S,9R,10S,11S,12S,13S,14R,17S)-3-acetyloxy-11,12-dibromo-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 COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3[C@H](Br)[C@@H](Br)[C@]21C.
What is the InChIKey of methyl (4S)-4-[(3R,5R,8S,9R,10S,11S,12S,13S,14R,17S)-3-acetyloxy-11,12-dibromo-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 PHKGSDJTFGIGIZ-PCUHPMCISA-N. The full InChI is InChI=1S/C27H42Br2O4/c1-15(6-11-22(31)32-5)20-9-10-21-19-8-7-17-14-18(33-16(2)30)12-13-26(17,3)23(19)24(28)25(29)27(20,21)4/h15,17-21,23-25H,6-14H2,1-5H3/t15-,17+,18+,19-,20-,21+,23-,24-,25+,26-,27-/m0/s1.
What are the key properties of methyl (4S)-4-[(3R,5R,8S,9R,10S,11S,12S,13S,14R,17S)-3-acetyloxy-11,12-dibromo-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?
methyl (4S)-4-[(3R,5R,8S,9R,10S,11S,12S,13S,14R,17S)-3-acetyloxy-11,12-dibromo-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 590.44 g/mol, XLogP of 6.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[(3R,5R,8S,9R,10S,11S,12S,13S,14R,17S)-3-acetyloxy-11,12-dibromo-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 125031573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).