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

C29H50O4 — CID 10718907

IUPAC(3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2R,3S,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3-methoxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
SMILESCO[C@H]1CC[C@@]2(C)[C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@@H](C)[C@H](O)[C@H](O)[C@H](C)C(C)C)CC[C@@H]12
InChIInChI=1S/C29H50O4/c1-16(2)17(3)26(31)27(32)18(4)21-8-9-22-20-15-25(30)24-14-19(33-7)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-24,26-27,31-32H,8-15H2,1-7H3/t17-,18-,19+,20+,21-,22+,23+,24-,26-,27+,28-,29-/m1/s1
InChIKeyZRJIMPGXCZXVCY-TXHIWEIESA-N
MW462.72 g/mol
LogP5.49
Rot. Bonds6

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

(3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2R,3S,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3-methoxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one (PubChem CID 10718907) has the molecular formula C29H50O4 and a molecular weight of 462.72 g/mol. Its IUPAC name is (3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2R,3S,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3-methoxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2R,3S,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3-methoxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
PubChem CID10718907
Molecular FormulaC29H50O4
Molecular Weight462.72 g/mol
Exact Mass462.37
IUPAC Name(3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2R,3S,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3-methoxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
SMILESCO[C@H]1CC[C@@]2(C)[C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@@H](C)[C@H](O)[C@H](O)[C@H](C)C(C)C)CC[C@@H]12
InChIInChI=1S/C29H50O4/c1-16(2)17(3)26(31)27(32)18(4)21-8-9-22-20-15-25(30)24-14-19(33-7)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-24,26-27,31-32H,8-15H2,1-7H3/t17-,18-,19+,20+,21-,22+,23+,24-,26-,27+,28-,29-/m1/s1
InChIKeyZRJIMPGXCZXVCY-TXHIWEIESA-N
XLogP5.49
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3S,5S,8S,9S,10R,13R,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 162934047
(3S,5R,8S,9S,10R,13R,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 154497556
(3S,5S,8S,9S,10R,13S,14S,17R)-3-chloro-17-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 10528238
(3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3-dodecoxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 101028254
[17-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] tetradecanoate
CID 162947257
(2R,3S,10R,13S,17R)-17-[(3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 70861779
(2S,3R,5S,8R,9S,10R,13R,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 161437149
(2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2R,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 13039037
(2R,3S,5S,8S,9S,10R,13R,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 13039044
(2R,3S,5R,8R,9S,10R,13R,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 161437148
(2R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 102510706
(1S,2R,4S,6R,8S,11S,12S,15R,16S)-2,16-dimethyl-15-[(2S,3R,4R,5S)-7,7,7-trideuterio-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one
CID 102373389

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2R,3S,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3-methoxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
The IUPAC name of (3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2R,3S,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3-methoxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one (CID 10718907) is (3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2R,3S,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3-methoxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2R,3S,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3-methoxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
The canonical SMILES for (3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2R,3S,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3-methoxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one is CO[C@H]1CC[C@@]2(C)[C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@@H](C)[C@H](O)[C@H](O)[C@H](C)C(C)C)CC[C@@H]12.
What is the InChIKey of (3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2R,3S,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3-methoxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
The InChIKey is ZRJIMPGXCZXVCY-TXHIWEIESA-N. The full InChI is InChI=1S/C29H50O4/c1-16(2)17(3)26(31)27(32)18(4)21-8-9-22-20-15-25(30)24-14-19(33-7)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-24,26-27,31-32H,8-15H2,1-7H3/t17-,18-,19+,20+,21-,22+,23+,24-,26-,27+,28-,29-/m1/s1.
What are the key properties of (3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2R,3S,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3-methoxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
(3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2R,3S,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3-methoxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one has a molecular weight of 462.72 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2R,3S,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3-methoxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 10718907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).