2-hydroxy-3-[(1R,2S)-1-hydroxy-2-[(3S,5S,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]propyl]-2H-furan-5-one

C26H40O7 — CID 102375107

IUPAC2-hydroxy-3-[(1R,2S)-1-hydroxy-2-[(3S,5S,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]propyl]-2H-furan-5-one
SMILESC[C@@H]([C@H]1CC[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@@H](O)C1=CC(=O)OC1O
InChIInChI=1S/C26H40O7/c1-12(21(29)14-11-19(28)33-24(14)32)15-4-5-16-20-17(7-9-25(15,16)2)26(3)8-6-13(27)10-18(26)22(30)23(20)31/h11-13,15-18,20-24,27,29-32H,4-10H2,1-3H3/t12-,13-,15+,16-,17-,18+,20-,21+,22+,23+,24?,25+,26+/m0/s1
InChIKeyBCGPZCWDBCHSRE-HSPDBDIGSA-N
MW464.60 g/mol
LogP1.75
Rot. Bonds3

About 2-hydroxy-3-[(1R,2S)-1-hydroxy-2-[(3S,5S,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]propyl]-2H-furan-5-one

2-hydroxy-3-[(1R,2S)-1-hydroxy-2-[(3S,5S,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]propyl]-2H-furan-5-one (PubChem CID 102375107) has the molecular formula C26H40O7 and a molecular weight of 464.60 g/mol. Its IUPAC name is 2-hydroxy-3-[(1R,2S)-1-hydroxy-2-[(3S,5S,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]propyl]-2H-furan-5-one.

Molecular Properties

Compound Name2-hydroxy-3-[(1R,2S)-1-hydroxy-2-[(3S,5S,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]propyl]-2H-furan-5-one
PubChem CID102375107
Molecular FormulaC26H40O7
Molecular Weight464.60 g/mol
Exact Mass464.28
IUPAC Name2-hydroxy-3-[(1R,2S)-1-hydroxy-2-[(3S,5S,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]propyl]-2H-furan-5-one
SMILESC[C@@H]([C@H]1CC[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@@H](O)C1=CC(=O)OC1O
InChIInChI=1S/C26H40O7/c1-12(21(29)14-11-19(28)33-24(14)32)15-4-5-16-20-17(7-9-25(15,16)2)26(3)8-6-13(27)10-18(26)22(30)23(20)31/h11-13,15-18,20-24,27,29-32H,4-10H2,1-3H3/t12-,13-,15+,16-,17-,18+,20-,21+,22+,23+,24?,25+,26+/m0/s1
InChIKeyBCGPZCWDBCHSRE-HSPDBDIGSA-N
XLogP1.75
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 51.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-hydroxy-3-[(1R,2S)-1-hydroxy-2-[(3S,5S,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]propyl]-2H-furan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
(E,4R)-4-[(3R,5R,6S,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]pent-2-enoic acid
CID 11475266
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
(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
(3R,6R,10R,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7,17-tetrol
CID 161393007
(3R,6R,7R,10R,13R)-17-[1-(6-hydroxy-4-propan-2-yloxan-2-yl)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol
CID 54566946
(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
(3S,5S,6R,7R,8R,9S,10R,13S,14S)-3,6,7-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11782257
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,5R,6S,7R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol
CID 5284201

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(1R,2S)-1-hydroxy-2-[(3S,5S,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]propyl]-2H-furan-5-one?
The IUPAC name of 2-hydroxy-3-[(1R,2S)-1-hydroxy-2-[(3S,5S,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]propyl]-2H-furan-5-one (CID 102375107) is 2-hydroxy-3-[(1R,2S)-1-hydroxy-2-[(3S,5S,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]propyl]-2H-furan-5-one.
What is the SMILES notation for 2-hydroxy-3-[(1R,2S)-1-hydroxy-2-[(3S,5S,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]propyl]-2H-furan-5-one?
The canonical SMILES for 2-hydroxy-3-[(1R,2S)-1-hydroxy-2-[(3S,5S,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]propyl]-2H-furan-5-one is C[C@@H]([C@H]1CC[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@@H](O)C1=CC(=O)OC1O.
What is the InChIKey of 2-hydroxy-3-[(1R,2S)-1-hydroxy-2-[(3S,5S,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]propyl]-2H-furan-5-one?
The InChIKey is BCGPZCWDBCHSRE-HSPDBDIGSA-N. The full InChI is InChI=1S/C26H40O7/c1-12(21(29)14-11-19(28)33-24(14)32)15-4-5-16-20-17(7-9-25(15,16)2)26(3)8-6-13(27)10-18(26)22(30)23(20)31/h11-13,15-18,20-24,27,29-32H,4-10H2,1-3H3/t12-,13-,15+,16-,17-,18+,20-,21+,22+,23+,24?,25+,26+/m0/s1.
What are the key properties of 2-hydroxy-3-[(1R,2S)-1-hydroxy-2-[(3S,5S,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]propyl]-2H-furan-5-one?
2-hydroxy-3-[(1R,2S)-1-hydroxy-2-[(3S,5S,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]propyl]-2H-furan-5-one has a molecular weight of 464.60 g/mol, XLogP of 1.75, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(1R,2S)-1-hydroxy-2-[(3S,5S,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]propyl]-2H-furan-5-one is sourced from PubChem (CID 102375107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).