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

C29H50O5 — CID 11754835

IUPAC(3S,5S,6R,7R,8R,9S,10R,13R,14R,17R)-3,6,7-trihydroxy-17-[5-(1-hydroxyethyl)-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one
SMILESCC(C)C(CCC(C)[C@H]1CC(=O)[C@@H]2[C@@H]3[C@@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)O
InChIInChI=1S/C29H50O5/c1-15(2)19(17(4)30)8-7-16(3)21-14-23(32)25-24-20(10-12-29(21,25)6)28(5)11-9-18(31)13-22(28)26(33)27(24)34/h15-22,24-27,30-31,33-34H,7-14H2,1-6H3/t16?,17?,18-,19?,20-,21+,22+,24+,25+,26+,27+,28+,29+/m0/s1
InChIKeyLRBORSRGSBLHKA-GNVQEYELSA-N
MW478.71 g/mol
LogP4.20
Rot. Bonds6

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

(3S,5S,6R,7R,8R,9S,10R,13R,14R,17R)-3,6,7-trihydroxy-17-[5-(1-hydroxyethyl)-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one (PubChem CID 11754835) has the molecular formula C29H50O5 and a molecular weight of 478.71 g/mol. Its IUPAC name is (3S,5S,6R,7R,8R,9S,10R,13R,14R,17R)-3,6,7-trihydroxy-17-[5-(1-hydroxyethyl)-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one.

Molecular Properties

Compound Name(3S,5S,6R,7R,8R,9S,10R,13R,14R,17R)-3,6,7-trihydroxy-17-[5-(1-hydroxyethyl)-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one
PubChem CID11754835
Molecular FormulaC29H50O5
Molecular Weight478.71 g/mol
Exact Mass478.37
IUPAC Name(3S,5S,6R,7R,8R,9S,10R,13R,14R,17R)-3,6,7-trihydroxy-17-[5-(1-hydroxyethyl)-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one
SMILESCC(C)C(CCC(C)[C@H]1CC(=O)[C@@H]2[C@@H]3[C@@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)O
InChIInChI=1S/C29H50O5/c1-15(2)19(17(4)30)8-7-16(3)21-14-23(32)25-24-20(10-12-29(21,25)6)28(5)11-9-18(31)13-22(28)26(33)27(24)34/h15-22,24-27,30-31,33-34H,7-14H2,1-6H3/t16?,17?,18-,19?,20-,21+,22+,24+,25+,26+,27+,28+,29+/m0/s1
InChIKeyLRBORSRGSBLHKA-GNVQEYELSA-N
XLogP4.20
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.71
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3R,5R,6S,7S,8S,9R,10S,13S,14R,17S)-3,6,7-trihydroxy-17-[(2R,5S)-5-[(1S)-1-hydroxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one
CID 162921076
(3S,5S,6R,8R,9S,10R,13R,14S,17R)-3,6-dihydroxy-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one
CID 12070209
(6R)-3-hydroxy-2-methyl-6-[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
CID 102505609
(4R)-4-[(3R,5R,6S,7S,8S,9S,10R,13R,14S)-3,6,7-trihydroxy-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 53477700
4-[(3R,7S,10R,13R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 143549537
(4R)-4-[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-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 20849047
(3R,6S,7R,10R,13R)-10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol
CID 163071212
methyl (4R)-4-[(3R,5R,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-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 14445280
(3R)-3-[(3R,5R,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 118701766
3-methyl-2-[4-(3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]butanoic acid
CID 163136435
(2S)-3-methyl-2-[[(4R)-4-[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoic acid
CID 163136436
3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 3552843

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6R,7R,8R,9S,10R,13R,14R,17R)-3,6,7-trihydroxy-17-[5-(1-hydroxyethyl)-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one?
The IUPAC name of (3S,5S,6R,7R,8R,9S,10R,13R,14R,17R)-3,6,7-trihydroxy-17-[5-(1-hydroxyethyl)-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one (CID 11754835) is (3S,5S,6R,7R,8R,9S,10R,13R,14R,17R)-3,6,7-trihydroxy-17-[5-(1-hydroxyethyl)-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one.
What is the SMILES notation for (3S,5S,6R,7R,8R,9S,10R,13R,14R,17R)-3,6,7-trihydroxy-17-[5-(1-hydroxyethyl)-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one?
The canonical SMILES for (3S,5S,6R,7R,8R,9S,10R,13R,14R,17R)-3,6,7-trihydroxy-17-[5-(1-hydroxyethyl)-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one is CC(C)C(CCC(C)[C@H]1CC(=O)[C@@H]2[C@@H]3[C@@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)O.
What is the InChIKey of (3S,5S,6R,7R,8R,9S,10R,13R,14R,17R)-3,6,7-trihydroxy-17-[5-(1-hydroxyethyl)-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one?
The InChIKey is LRBORSRGSBLHKA-GNVQEYELSA-N. The full InChI is InChI=1S/C29H50O5/c1-15(2)19(17(4)30)8-7-16(3)21-14-23(32)25-24-20(10-12-29(21,25)6)28(5)11-9-18(31)13-22(28)26(33)27(24)34/h15-22,24-27,30-31,33-34H,7-14H2,1-6H3/t16?,17?,18-,19?,20-,21+,22+,24+,25+,26+,27+,28+,29+/m0/s1.
What are the key properties of (3S,5S,6R,7R,8R,9S,10R,13R,14R,17R)-3,6,7-trihydroxy-17-[5-(1-hydroxyethyl)-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one?
(3S,5S,6R,7R,8R,9S,10R,13R,14R,17R)-3,6,7-trihydroxy-17-[5-(1-hydroxyethyl)-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one has a molecular weight of 478.71 g/mol, XLogP of 4.20, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6R,7R,8R,9S,10R,13R,14R,17R)-3,6,7-trihydroxy-17-[5-(1-hydroxyethyl)-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one is sourced from PubChem (CID 11754835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).