(5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

C54H90O7 — CID 161422557

IUPAC(5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@H](CCC(O)C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3C(O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@H](CCC1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3C(O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H46O4.C27H44O3/c1-16(6-9-23(30)25(2,3)31)19-7-8-20-24-21(11-13-27(19,20)5)26(4)12-10-18(28)14-17(26)15-22(24)29;1-16(6-9-23-25(2,3)30-23)19-7-8-20-24-21(11-13-27(19,20)5)26(4)12-10-18(28)14-17(26)15-22(24)29/h16-17,19-24,29-31H,6-15H2,1-5H3;16-17,19-24,29H,6-15H2,1-5H3/t2*16-,17+,19-,20+,21+,22?,23?,24+,26+,27-/m11/s1
InChIKeyVWXUHQIYBMUDGP-NSUYXJFVSA-N
MW851.31 g/mol
LogP10.51
Rot. Bonds9

About (5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

(5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 161422557) has the molecular formula C54H90O7 and a molecular weight of 851.31 g/mol. Its IUPAC name is (5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
PubChem CID161422557
Molecular FormulaC54H90O7
Molecular Weight851.31 g/mol
Exact Mass850.67
IUPAC Name(5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@H](CCC(O)C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3C(O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@H](CCC1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3C(O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H46O4.C27H44O3/c1-16(6-9-23(30)25(2,3)31)19-7-8-20-24-21(11-13-27(19,20)5)26(4)12-10-18(28)14-17(26)15-22(24)29;1-16(6-9-23-25(2,3)30-23)19-7-8-20-24-21(11-13-27(19,20)5)26(4)12-10-18(28)14-17(26)15-22(24)29/h16-17,19-24,29-31H,6-15H2,1-5H3;16-17,19-24,29H,6-15H2,1-5H3/t2*16-,17+,19-,20+,21+,22?,23?,24+,26+,27-/m11/s1
InChIKeyVWXUHQIYBMUDGP-NSUYXJFVSA-N
XLogP10.51
TPSA127.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.31
LogP ≤ 510.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(5R,8R,9S,10S,13R,14S,17R)-7-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 70908229
(10S,13R)-7-hydroxy-17-(5-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 146158529
(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 5284270
(8R,9S,10S,13R,14S,17R)-7-hydroxy-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 69353423
(5R,8R,10S,13R,17R)-17-[(5R)-5-ethyl-6-methylheptan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 145259158
(7R,8R,9S,10S,13R,14S,17R)-17-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 91415059
(4R)-4-[(5R,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 20848987
(6R)-6-[(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]-2-methylideneheptanoic acid
CID 177256355
(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 24755529
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
(6R)-6-[(5S,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]-2-methylheptanoic acid
CID 5284285
(1S,10R,11S,14R,15R,18S)-15-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one;(1S,10R,11S,14R,15R,18S)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
CID 158458869

Frequently Asked Questions

What is the IUPAC name of (5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 161422557) is (5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is C[C@H](CCC(O)C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3C(O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@H](CCC1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3C(O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is VWXUHQIYBMUDGP-NSUYXJFVSA-N. The full InChI is InChI=1S/C27H46O4.C27H44O3/c1-16(6-9-23(30)25(2,3)31)19-7-8-20-24-21(11-13-27(19,20)5)26(4)12-10-18(28)14-17(26)15-22(24)29;1-16(6-9-23-25(2,3)30-23)19-7-8-20-24-21(11-13-27(19,20)5)26(4)12-10-18(28)14-17(26)15-22(24)29/h16-17,19-24,29-31H,6-15H2,1-5H3;16-17,19-24,29H,6-15H2,1-5H3/t2*16-,17+,19-,20+,21+,22?,23?,24+,26+,27-/m11/s1.
What are the key properties of (5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
(5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 851.31 g/mol, XLogP of 10.51, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 161422557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).