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

C29H50O4 — CID 163114179

IUPAC17-[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
SMILESCC(CCC(C)(O)C1CCC2(O)C3CCC4CC(O)CCC4(C)C3CC(O)C12C)C1CC1C
InChIInChI=1S/C29H50O4/c1-17(21-14-18(21)2)8-12-27(4,32)24-10-13-29(33)22-7-6-19-15-20(30)9-11-26(19,3)23(22)16-25(31)28(24,29)5/h17-25,30-33H,6-16H2,1-5H3
InChIKeyUVUFSNJGSYKCRP-UHFFFAOYSA-N
MW462.72 g/mol
LogP4.92
Rot. Bonds5

About 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

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 (PubChem CID 163114179) has the molecular formula C29H50O4 and a molecular weight of 462.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17-[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
PubChem CID163114179
Molecular FormulaC29H50O4
Molecular Weight462.72 g/mol
Exact Mass462.37
IUPAC Name17-[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
SMILESCC(CCC(C)(O)C1CCC2(O)C3CCC4CC(O)CCC4(C)C3CC(O)C12C)C1CC1C
InChIInChI=1S/C29H50O4/c1-17(21-14-18(21)2)8-12-27(4,32)24-10-13-29(33)22-7-6-19-15-20(30)9-11-26(19,3)23(22)16-25(31)28(24,29)5/h17-25,30-33H,6-16H2,1-5H3
InChIKeyUVUFSNJGSYKCRP-UHFFFAOYSA-N
XLogP4.92
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.72
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

17-(5-hydroxy-5-methylhexan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 78091681
13-(hydroxymethyl)-17-[2-hydroxy-5-(2-methylcyclopropyl)hexan-2-yl]-3,3-dimethoxy-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-ol
CID 163108593
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
(4R)-4-[(3S,5R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one
CID 131769932
4-(3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)oxolan-2-one
CID 5259544
(3S,5S,8R,9S,10S,13R,17R)-17-[(2R)-6-hydroxy-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]phenanthren-3-ol
CID 176746853
(3R,5S,7R,8R,9S,10R,12S,13R,14R,17R)-17-[(2S,5S)-5,6-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 163039749
3-[(3S,5S,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 11870470
3-[(3S,5S,8S,9R,10S,12S,13R,14S,17S)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 124897612
3-[(3S,5R,8R,9S,10S,12R,13S,14S)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 134692750
3-[(3R,5R,8R,9S,10S,12S,13S,14R,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 99565307
(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 99573417

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CCC(C)(O)C1CCC2(O)C3CCC4CC(O)CCC4(C)C3CC(O)C12C)C1CC1C.
What is the InChIKey of 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?
The InChIKey is UVUFSNJGSYKCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O4/c1-17(21-14-18(21)2)8-12-27(4,32)24-10-13-29(33)22-7-6-19-15-20(30)9-11-26(19,3)23(22)16-25(31)28(24,29)5/h17-25,30-33H,6-16H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 462.72 g/mol, XLogP of 4.92, 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-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,12,14-triol is sourced from PubChem (CID 163114179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).