(2R,3S,10R,13S)-17-[(2S)-1,2-diethoxypropan-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

C26H44O5 — CID 45137412

IUPAC(2R,3S,10R,13S)-17-[(2S)-1,2-diethoxypropan-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
SMILESCCOC[C@@](C)(OCC)C1CCC2C3CC(=O)C4C[C@H](O)[C@H](O)C[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C26H44O5/c1-6-30-15-26(5,31-7-2)23-9-8-17-16-12-20(27)19-13-21(28)22(29)14-25(19,4)18(16)10-11-24(17,23)3/h16-19,21-23,28-29H,6-15H2,1-5H3/t16?,17?,18?,19?,21-,22+,23?,24-,25+,26+/m0/s1
InChIKeyYSRBEITYKAGLKH-MRSUGGNVSA-N
MW436.63 g/mol
LogP3.99
Rot. Bonds6

About (2R,3S,10R,13S)-17-[(2S)-1,2-diethoxypropan-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

(2R,3S,10R,13S)-17-[(2S)-1,2-diethoxypropan-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 (PubChem CID 45137412) has the molecular formula C26H44O5 and a molecular weight of 436.63 g/mol. Its IUPAC name is (2R,3S,10R,13S)-17-[(2S)-1,2-diethoxypropan-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.

Molecular Properties

Compound Name(2R,3S,10R,13S)-17-[(2S)-1,2-diethoxypropan-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
PubChem CID45137412
Molecular FormulaC26H44O5
Molecular Weight436.63 g/mol
Exact Mass436.32
IUPAC Name(2R,3S,10R,13S)-17-[(2S)-1,2-diethoxypropan-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
SMILESCCOC[C@@](C)(OCC)C1CCC2C3CC(=O)C4C[C@H](O)[C@H](O)C[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C26H44O5/c1-6-30-15-26(5,31-7-2)23-9-8-17-16-12-20(27)19-13-21(28)22(29)14-25(19,4)18(16)10-11-24(17,23)3/h16-19,21-23,28-29H,6-15H2,1-5H3/t16?,17?,18?,19?,21-,22+,23?,24-,25+,26+/m0/s1
InChIKeyYSRBEITYKAGLKH-MRSUGGNVSA-N
XLogP3.99
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.63
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,3S,10R,13S)-17-[(2S)-1,2-diethoxypropan-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 with MolForge

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Related Compounds

(2R,3S,5S,8S,9S,10R,13R,14S,17R)-17-(6,6-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 170333948
(2R,3S,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-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 170333680
(2R,3S,5S,8S,9S,10R,13S,14S,17R)-2,3-dihydroxy-10,13-dimethyl-17-[(1S)-1-[(2S,3R)-3-[(3S)-2-methylpentan-3-yl]oxiran-2-yl]ethyl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 141127697
(2R,3S,5S,8S,9S,10R,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-17-[(Z,2R)-pent-3-en-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 163262027
(2R,3S,5S,8S,9S,10R,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 163262037
(2S,3R,5R,8S,9S,10R,13S,14S,17R)-17-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-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 10005309
(2R,3S,10R,13S,17R)-17-[(2S,3R,4R)-3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-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 25221090
(2S,3R,10R,13S,17R)-17-[(2S,3R,4R)-3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-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 59444577
(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,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,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
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,10R,13S)-17-[(2S)-1,2-diethoxypropan-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?
The IUPAC name of (2R,3S,10R,13S)-17-[(2S)-1,2-diethoxypropan-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 45137412) is (2R,3S,10R,13S)-17-[(2S)-1,2-diethoxypropan-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.
What is the SMILES notation for (2R,3S,10R,13S)-17-[(2S)-1,2-diethoxypropan-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?
The canonical SMILES for (2R,3S,10R,13S)-17-[(2S)-1,2-diethoxypropan-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 is CCOC[C@@](C)(OCC)C1CCC2C3CC(=O)C4C[C@H](O)[C@H](O)C[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (2R,3S,10R,13S)-17-[(2S)-1,2-diethoxypropan-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?
The InChIKey is YSRBEITYKAGLKH-MRSUGGNVSA-N. The full InChI is InChI=1S/C26H44O5/c1-6-30-15-26(5,31-7-2)23-9-8-17-16-12-20(27)19-13-21(28)22(29)14-25(19,4)18(16)10-11-24(17,23)3/h16-19,21-23,28-29H,6-15H2,1-5H3/t16?,17?,18?,19?,21-,22+,23?,24-,25+,26+/m0/s1.
What are the key properties of (2R,3S,10R,13S)-17-[(2S)-1,2-diethoxypropan-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?
(2R,3S,10R,13S)-17-[(2S)-1,2-diethoxypropan-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 has a molecular weight of 436.63 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,10R,13S)-17-[(2S)-1,2-diethoxypropan-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 is sourced from PubChem (CID 45137412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).