methyl 4-[(5S,6R,10R,13R,17R)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(5S,6R,10R,13R,17R)-6-hydroxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]pentanoate

C52H84O9 — CID 160877978

IUPACmethyl 4-[(5S,6R,10R,13R,17R)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(5S,6R,10R,13R,17R)-6-hydroxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]pentanoate
SMILESCOC(=O)CCC(C)[C@H]1CCC2C3C[C@@H](O)[C@H]4CC(=O)CC[C@]4(C)C3CC[C@@]21C.COC(=O)CCC(C)[C@H]1CCC2C3C[C@@H](O)[C@H]4CC5(CC[C@]4(C)C3CC[C@@]21C)OCCO5
InChIInChI=1S/C27H44O5.C25H40O4/c1-17(5-8-24(29)30-4)19-6-7-20-18-15-23(28)22-16-27(31-13-14-32-27)12-11-26(22,3)21(18)9-10-25(19,20)2;1-15(5-8-23(28)29-4)18-6-7-19-17-14-22(27)21-13-16(26)9-11-25(21,3)20(17)10-12-24(18,19)2/h17-23,28H,5-16H2,1-4H3;15,17-22,27H,5-14H2,1-4H3/t17?,18?,19-,20?,21?,22-,23-,25-,26-;15?,17?,18-,19?,20?,21-,22-,24-,25-/m11/s1
InChIKeySMQPKFFOSGQQBD-QCIUOPELSA-N
MW853.23 g/mol
LogP9.72
Rot. Bonds8

About methyl 4-[(5S,6R,10R,13R,17R)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(5S,6R,10R,13R,17R)-6-hydroxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]pentanoate

methyl 4-[(5S,6R,10R,13R,17R)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(5S,6R,10R,13R,17R)-6-hydroxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]pentanoate (PubChem CID 160877978) has the molecular formula C52H84O9 and a molecular weight of 853.23 g/mol. Its IUPAC name is methyl 4-[(5S,6R,10R,13R,17R)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(5S,6R,10R,13R,17R)-6-hydroxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl 4-[(5S,6R,10R,13R,17R)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(5S,6R,10R,13R,17R)-6-hydroxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]pentanoate
PubChem CID160877978
Molecular FormulaC52H84O9
Molecular Weight853.23 g/mol
Exact Mass852.61
IUPAC Namemethyl 4-[(5S,6R,10R,13R,17R)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(5S,6R,10R,13R,17R)-6-hydroxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]pentanoate
SMILESCOC(=O)CCC(C)[C@H]1CCC2C3C[C@@H](O)[C@H]4CC(=O)CC[C@]4(C)C3CC[C@@]21C.COC(=O)CCC(C)[C@H]1CCC2C3C[C@@H](O)[C@H]4CC5(CC[C@]4(C)C3CC[C@@]21C)OCCO5
InChIInChI=1S/C27H44O5.C25H40O4/c1-17(5-8-24(29)30-4)19-6-7-20-18-15-23(28)22-16-27(31-13-14-32-27)12-11-26(22,3)21(18)9-10-25(19,20)2;1-15(5-8-23(28)29-4)18-6-7-19-17-14-22(27)21-13-16(26)9-11-25(21,3)20(17)10-12-24(18,19)2/h17-23,28H,5-16H2,1-4H3;15,17-22,27H,5-14H2,1-4H3/t17?,18?,19-,20?,21?,22-,23-,25-,26-;15?,17?,18-,19?,20?,21-,22-,24-,25-/m11/s1
InChIKeySMQPKFFOSGQQBD-QCIUOPELSA-N
XLogP9.72
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.23
LogP ≤ 59.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 4-[(5S,6R,10R,13R,17R)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(5S,6R,10R,13R,17R)-6-hydroxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]pentanoate with MolForge

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Related Compounds

methyl (4R)-4-[(6S,10R,13R)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 134843594
(4R)-4-[(5S,6S,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5283931
methyl (4S)-4-[(3S,5S,6S,8R,9R,10R,13R,14S,17R)-3,6-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 11897851
methyl (4S)-4-[(5R,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 7056814
methyl 4-[(5R,10S,13R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 18869233
methyl 4-[(5R,8R,9S,10S,13R,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 59188316
(3R)-3-[(5R,6S,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
CID 166677859
methyl (4R)-4-[(7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 170987639
ethane;methyl (4R)-4-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 145266335
methyl (4R)-4-[(5S,8S,9S,10R,13R,14S,17R)-6,6-difluoro-10,13-dimethyl-3-oxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 89434169
methyl (4R)-4-[(3R,6S,10R,13R)-6-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 158313933
(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-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]pentanoic acid;methyl (4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-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 167556503

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5S,6R,10R,13R,17R)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(5S,6R,10R,13R,17R)-6-hydroxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]pentanoate?
The IUPAC name of methyl 4-[(5S,6R,10R,13R,17R)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(5S,6R,10R,13R,17R)-6-hydroxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]pentanoate (CID 160877978) is methyl 4-[(5S,6R,10R,13R,17R)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(5S,6R,10R,13R,17R)-6-hydroxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]pentanoate.
What is the SMILES notation for methyl 4-[(5S,6R,10R,13R,17R)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(5S,6R,10R,13R,17R)-6-hydroxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]pentanoate?
The canonical SMILES for methyl 4-[(5S,6R,10R,13R,17R)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(5S,6R,10R,13R,17R)-6-hydroxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]pentanoate is COC(=O)CCC(C)[C@H]1CCC2C3C[C@@H](O)[C@H]4CC(=O)CC[C@]4(C)C3CC[C@@]21C.COC(=O)CCC(C)[C@H]1CCC2C3C[C@@H](O)[C@H]4CC5(CC[C@]4(C)C3CC[C@@]21C)OCCO5.
What is the InChIKey of methyl 4-[(5S,6R,10R,13R,17R)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(5S,6R,10R,13R,17R)-6-hydroxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]pentanoate?
The InChIKey is SMQPKFFOSGQQBD-QCIUOPELSA-N. The full InChI is InChI=1S/C27H44O5.C25H40O4/c1-17(5-8-24(29)30-4)19-6-7-20-18-15-23(28)22-16-27(31-13-14-32-27)12-11-26(22,3)21(18)9-10-25(19,20)2;1-15(5-8-23(28)29-4)18-6-7-19-17-14-22(27)21-13-16(26)9-11-25(21,3)20(17)10-12-24(18,19)2/h17-23,28H,5-16H2,1-4H3;15,17-22,27H,5-14H2,1-4H3/t17?,18?,19-,20?,21?,22-,23-,25-,26-;15?,17?,18-,19?,20?,21-,22-,24-,25-/m11/s1.
What are the key properties of methyl 4-[(5S,6R,10R,13R,17R)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(5S,6R,10R,13R,17R)-6-hydroxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]pentanoate?
methyl 4-[(5S,6R,10R,13R,17R)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(5S,6R,10R,13R,17R)-6-hydroxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]pentanoate has a molecular weight of 853.23 g/mol, XLogP of 9.72, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5S,6R,10R,13R,17R)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(5S,6R,10R,13R,17R)-6-hydroxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]pentanoate is sourced from PubChem (CID 160877978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).