methyl 4-[(3R,5S,6R,8S,9S,10S,11S,13R,14S,17R)-3-acetyloxy-6-ethyl-11-hydroxy-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

C29H46O6 — CID 137365073

IUPACmethyl 4-[(3R,5S,6R,8S,9S,10S,11S,13R,14S,17R)-3-acetyloxy-6-ethyl-11-hydroxy-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
SMILESCC[C@H]1C(=O)[C@@H]2[C@H]([C@@H](O)C[C@]3(C)[C@@H](C(C)CCC(=O)OC)CC[C@@H]23)[C@@]2(C)CC[C@@H](OC(C)=O)C[C@@H]12
InChIInChI=1S/C29H46O6/c1-7-19-22-14-18(35-17(3)30)12-13-28(22,4)26-23(31)15-29(5)20(16(2)8-11-24(32)34-6)9-10-21(29)25(26)27(19)33/h16,18-23,25-26,31H,7-15H2,1-6H3/t16?,18-,19-,20-,21+,22+,23+,25+,26+,28+,29-/m1/s1
InChIKeyMCOZSEQGFBYJQB-YZERQAHUSA-N
MW490.68 g/mol
LogP4.95
Rot. Bonds6

About methyl 4-[(3R,5S,6R,8S,9S,10S,11S,13R,14S,17R)-3-acetyloxy-6-ethyl-11-hydroxy-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

methyl 4-[(3R,5S,6R,8S,9S,10S,11S,13R,14S,17R)-3-acetyloxy-6-ethyl-11-hydroxy-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 (PubChem CID 137365073) has the molecular formula C29H46O6 and a molecular weight of 490.68 g/mol. Its IUPAC name is methyl 4-[(3R,5S,6R,8S,9S,10S,11S,13R,14S,17R)-3-acetyloxy-6-ethyl-11-hydroxy-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.

Molecular Properties

Compound Namemethyl 4-[(3R,5S,6R,8S,9S,10S,11S,13R,14S,17R)-3-acetyloxy-6-ethyl-11-hydroxy-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
PubChem CID137365073
Molecular FormulaC29H46O6
Molecular Weight490.68 g/mol
Exact Mass490.33
IUPAC Namemethyl 4-[(3R,5S,6R,8S,9S,10S,11S,13R,14S,17R)-3-acetyloxy-6-ethyl-11-hydroxy-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
SMILESCC[C@H]1C(=O)[C@@H]2[C@H]([C@@H](O)C[C@]3(C)[C@@H](C(C)CCC(=O)OC)CC[C@@H]23)[C@@]2(C)CC[C@@H](OC(C)=O)C[C@@H]12
InChIInChI=1S/C29H46O6/c1-7-19-22-14-18(35-17(3)30)12-13-28(22,4)26-23(31)15-29(5)20(16(2)8-11-24(32)34-6)9-10-21(29)25(26)27(19)33/h16,18-23,25-26,31H,7-15H2,1-6H3/t16?,18-,19-,20-,21+,22+,23+,25+,26+,28+,29-/m1/s1
InChIKeyMCOZSEQGFBYJQB-YZERQAHUSA-N
XLogP4.95
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.68
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(3R,5S,6R,8S,9S,10S,11S,13R,14S,17R)-3-acetyloxy-6-ethyl-11-hydroxy-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 with MolForge

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Related Compounds

methyl (4R)-4-[(3R,5S,6R,10S,12R,13R,17R)-3-acetyloxy-6-ethyl-11-hydroxy-12-iodo-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 164993857
methyl (4R)-4-[(3R,5S,6R,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-6-ethyl-12-hydroxy-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 137365090
methyl 4-[(3R,5S,6R,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-6-ethyl-12-hydroxy-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 137365091
ethyl (4R)-4-[(3R,10S,13R)-3-acetyloxy-6-ethyl-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 139366122
methyl (4R)-4-[(3R,5S,6S,10S,13R)-3-acetyloxy-10,13-dimethyl-7-oxo-6-propyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 155185592
methyl (4R)-4-[(3R,5S,6R,10S,13R,17R)-3-acetyloxy-6-ethyl-7,11-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 159196400
CID 164993856
CID 164993856
methyl (4R)-4-[(3R,5S,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-7-oxo-3-propanoyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 155316557
methyl (4R)-4-[(3R,5S,6R,10S,12R,13R,17R)-3-acetyloxy-12-bromo-6-ethyl-10,13-dimethyl-7,11-dioxo-2,3,4,5,6,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 164744305
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 4-(6-ethyl-3-hydroxy-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 73078162
methyl 4-(3-acetyloxy-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 572210

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R,5S,6R,8S,9S,10S,11S,13R,14S,17R)-3-acetyloxy-6-ethyl-11-hydroxy-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?
The IUPAC name of methyl 4-[(3R,5S,6R,8S,9S,10S,11S,13R,14S,17R)-3-acetyloxy-6-ethyl-11-hydroxy-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 137365073) is methyl 4-[(3R,5S,6R,8S,9S,10S,11S,13R,14S,17R)-3-acetyloxy-6-ethyl-11-hydroxy-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.
What is the SMILES notation for methyl 4-[(3R,5S,6R,8S,9S,10S,11S,13R,14S,17R)-3-acetyloxy-6-ethyl-11-hydroxy-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?
The canonical SMILES for methyl 4-[(3R,5S,6R,8S,9S,10S,11S,13R,14S,17R)-3-acetyloxy-6-ethyl-11-hydroxy-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 is CC[C@H]1C(=O)[C@@H]2[C@H]([C@@H](O)C[C@]3(C)[C@@H](C(C)CCC(=O)OC)CC[C@@H]23)[C@@]2(C)CC[C@@H](OC(C)=O)C[C@@H]12.
What is the InChIKey of methyl 4-[(3R,5S,6R,8S,9S,10S,11S,13R,14S,17R)-3-acetyloxy-6-ethyl-11-hydroxy-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?
The InChIKey is MCOZSEQGFBYJQB-YZERQAHUSA-N. The full InChI is InChI=1S/C29H46O6/c1-7-19-22-14-18(35-17(3)30)12-13-28(22,4)26-23(31)15-29(5)20(16(2)8-11-24(32)34-6)9-10-21(29)25(26)27(19)33/h16,18-23,25-26,31H,7-15H2,1-6H3/t16?,18-,19-,20-,21+,22+,23+,25+,26+,28+,29-/m1/s1.
What are the key properties of methyl 4-[(3R,5S,6R,8S,9S,10S,11S,13R,14S,17R)-3-acetyloxy-6-ethyl-11-hydroxy-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?
methyl 4-[(3R,5S,6R,8S,9S,10S,11S,13R,14S,17R)-3-acetyloxy-6-ethyl-11-hydroxy-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 has a molecular weight of 490.68 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R,5S,6R,8S,9S,10S,11S,13R,14S,17R)-3-acetyloxy-6-ethyl-11-hydroxy-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 is sourced from PubChem (CID 137365073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).