[7,12-dihydroxy-17-(4-hydroxybutan-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-yl] 2-methylprop-2-enoate

C27H44O5 — CID 59871801

IUPAC[7,12-dihydroxy-17-(4-hydroxybutan-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-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCO)CCC12
InChIInChI=1S/C27H44O5/c1-15(2)25(31)32-18-8-10-26(4)17(12-18)13-22(29)24-20-7-6-19(16(3)9-11-28)27(20,5)23(30)14-21(24)26/h16-24,28-30H,1,6-14H2,2-5H3
InChIKeyGCNKNKPNLFBEGZ-UHFFFAOYSA-N
MW448.64 g/mol
LogP4.09
Rot. Bonds5

About [7,12-dihydroxy-17-(4-hydroxybutan-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-yl] 2-methylprop-2-enoate

[7,12-dihydroxy-17-(4-hydroxybutan-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-yl] 2-methylprop-2-enoate (PubChem CID 59871801) has the molecular formula C27H44O5 and a molecular weight of 448.64 g/mol. Its IUPAC name is [7,12-dihydroxy-17-(4-hydroxybutan-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-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[7,12-dihydroxy-17-(4-hydroxybutan-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-yl] 2-methylprop-2-enoate
PubChem CID59871801
Molecular FormulaC27H44O5
Molecular Weight448.64 g/mol
Exact Mass448.32
IUPAC Name[7,12-dihydroxy-17-(4-hydroxybutan-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-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCO)CCC12
InChIInChI=1S/C27H44O5/c1-15(2)25(31)32-18-8-10-26(4)17(12-18)13-22(29)24-20-7-6-19(16(3)9-11-28)27(20,5)23(30)14-21(24)26/h16-24,28-30H,1,6-14H2,2-5H3
InChIKeyGCNKNKPNLFBEGZ-UHFFFAOYSA-N
XLogP4.09
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.64
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [7,12-dihydroxy-17-(4-hydroxybutan-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-yl] 2-methylprop-2-enoate 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

[7,12-dihydroxy-10,13-dimethyl-17-(5-oxohexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] prop-2-enoate
CID 20768609
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-7,12-dihydroxy-3-methoxycarbonyloxy-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 99601331
(4R)-4-[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-(2-methylprop-2-enoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 100964586
(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-(methylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 154554450
methyl (5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-(2-hydroxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhexanoate
CID 141455942
(4R)-4-[(3R,5R,7S,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-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]pentanoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 168831155
(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R,5R)-5,7-dihydroxyheptan-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 102093848
(5R)-5-[(3R,10S,12S,13R,17R)-3,7,12-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]hexan-2-one
CID 160766984
(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 99565564
(3R,5R,7R,10S,12S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-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 45040214
methyl (5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhexanoate
CID 141455938
4-(3,7,12-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)pentanoyl chloride
CID 19107243

Frequently Asked Questions

What is the IUPAC name of [7,12-dihydroxy-17-(4-hydroxybutan-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-yl] 2-methylprop-2-enoate?
The IUPAC name of [7,12-dihydroxy-17-(4-hydroxybutan-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-yl] 2-methylprop-2-enoate (CID 59871801) is [7,12-dihydroxy-17-(4-hydroxybutan-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-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [7,12-dihydroxy-17-(4-hydroxybutan-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-yl] 2-methylprop-2-enoate?
The canonical SMILES for [7,12-dihydroxy-17-(4-hydroxybutan-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-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCO)CCC12.
What is the InChIKey of [7,12-dihydroxy-17-(4-hydroxybutan-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-yl] 2-methylprop-2-enoate?
The InChIKey is GCNKNKPNLFBEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O5/c1-15(2)25(31)32-18-8-10-26(4)17(12-18)13-22(29)24-20-7-6-19(16(3)9-11-28)27(20,5)23(30)14-21(24)26/h16-24,28-30H,1,6-14H2,2-5H3.
What are the key properties of [7,12-dihydroxy-17-(4-hydroxybutan-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-yl] 2-methylprop-2-enoate?
[7,12-dihydroxy-17-(4-hydroxybutan-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-yl] 2-methylprop-2-enoate has a molecular weight of 448.64 g/mol, XLogP of 4.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7,12-dihydroxy-17-(4-hydroxybutan-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-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 59871801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).