17-[2-hydroxy-5-(2-methylcyclopropyl)hexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol

C29H48O4 — CID 163115262

IUPAC17-[2-hydroxy-5-(2-methylcyclopropyl)hexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
SMILESCC(CCC(C)(O)C1CCC2C3C(O)C=C4CC(O)CCC4(C)C3CC(O)C21C)C1CC1C
InChIInChI=1S/C29H48O4/c1-16(20-12-17(20)2)8-11-28(4,33)24-7-6-21-26-22(15-25(32)29(21,24)5)27(3)10-9-19(30)13-18(27)14-23(26)31/h14,16-17,19-26,30-33H,6-13,15H2,1-5H3
InChIKeyXGXXRLADLVHBJH-UHFFFAOYSA-N
MW460.70 g/mol
LogP4.69
Rot. Bonds5

About 17-[2-hydroxy-5-(2-methylcyclopropyl)hexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol

17-[2-hydroxy-5-(2-methylcyclopropyl)hexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol (PubChem CID 163115262) has the molecular formula C29H48O4 and a molecular weight of 460.70 g/mol. Its IUPAC name is 17-[2-hydroxy-5-(2-methylcyclopropyl)hexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol.

Molecular Properties

Compound Name17-[2-hydroxy-5-(2-methylcyclopropyl)hexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
PubChem CID163115262
Molecular FormulaC29H48O4
Molecular Weight460.70 g/mol
Exact Mass460.36
IUPAC Name17-[2-hydroxy-5-(2-methylcyclopropyl)hexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
SMILESCC(CCC(C)(O)C1CCC2C3C(O)C=C4CC(O)CCC4(C)C3CC(O)C21C)C1CC1C
InChIInChI=1S/C29H48O4/c1-16(20-12-17(20)2)8-11-28(4,33)24-7-6-21-26-22(15-25(32)29(21,24)5)27(3)10-9-19(30)13-18(27)14-23(26)31/h14,16-17,19-26,30-33H,6-13,15H2,1-5H3
InChIKeyXGXXRLADLVHBJH-UHFFFAOYSA-N
XLogP4.69
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.70
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 17-[2-hydroxy-5-(2-methylcyclopropyl)hexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol with MolForge

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Related Compounds

(3S,7S,8R,9S,10R,12S,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 5284245
(3S,7S,8R,9S,10R,12S,13R,14S,17R)-17-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 5284247
(4R)-4-[(3S,7S,8S,9R,10R,12R,13R,14R,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 124824040
2-[[(4R)-4-[(3S,7S,8R,9S,10R,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
CID 102192817
17-[2-hydroxy-5-(2-methylcyclopropyl)hexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,12,14-triol
CID 163114179
(3S,7S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 25108320
(3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-propan-2-ylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 10837034
(3S,7S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 71748931
(3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol;hydrate
CID 141498232
(4S)-4-[(3S,7S,8R,9R,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 163033057
(3R,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 57324218
(3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 57313671

Frequently Asked Questions

What is the IUPAC name of 17-[2-hydroxy-5-(2-methylcyclopropyl)hexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol?
The IUPAC name of 17-[2-hydroxy-5-(2-methylcyclopropyl)hexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol (CID 163115262) is 17-[2-hydroxy-5-(2-methylcyclopropyl)hexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol.
What is the SMILES notation for 17-[2-hydroxy-5-(2-methylcyclopropyl)hexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol?
The canonical SMILES for 17-[2-hydroxy-5-(2-methylcyclopropyl)hexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol is CC(CCC(C)(O)C1CCC2C3C(O)C=C4CC(O)CCC4(C)C3CC(O)C21C)C1CC1C.
What is the InChIKey of 17-[2-hydroxy-5-(2-methylcyclopropyl)hexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol?
The InChIKey is XGXXRLADLVHBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O4/c1-16(20-12-17(20)2)8-11-28(4,33)24-7-6-21-26-22(15-25(32)29(21,24)5)27(3)10-9-19(30)13-18(27)14-23(26)31/h14,16-17,19-26,30-33H,6-13,15H2,1-5H3.
What are the key properties of 17-[2-hydroxy-5-(2-methylcyclopropyl)hexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol?
17-[2-hydroxy-5-(2-methylcyclopropyl)hexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol has a molecular weight of 460.70 g/mol, XLogP of 4.69, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[2-hydroxy-5-(2-methylcyclopropyl)hexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol is sourced from PubChem (CID 163115262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).