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

C31H54O5 — CID 163108593

IUPAC13-(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
SMILESCOC1(OC)CCC2(C)C(CCC3C2CC(O)C2(CO)C3CCC2C(C)(O)CCC(C)C2CC2C)C1
InChIInChI=1S/C31H54O5/c1-19(23-15-20(23)2)11-12-29(4,34)26-10-9-24-22-8-7-21-17-30(35-5,36-6)14-13-28(21,3)25(22)16-27(33)31(24,26)18-32/h19-27,32-34H,7-18H2,1-6H3
InChIKeyFJPKSUYRIGJVGQ-UHFFFAOYSA-N
MW506.77 g/mol
LogP5.40
Rot. Bonds8

About 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

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 (PubChem CID 163108593) has the molecular formula C31H54O5 and a molecular weight of 506.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-(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
PubChem CID163108593
Molecular FormulaC31H54O5
Molecular Weight506.77 g/mol
Exact Mass506.40
IUPAC Name13-(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
SMILESCOC1(OC)CCC2(C)C(CCC3C2CC(O)C2(CO)C3CCC2C(C)(O)CCC(C)C2CC2C)C1
InChIInChI=1S/C31H54O5/c1-19(23-15-20(23)2)11-12-29(4,34)26-10-9-24-22-8-7-21-17-30(35-5,36-6)14-13-28(21,3)25(22)16-27(33)31(24,26)18-32/h19-27,32-34H,7-18H2,1-6H3
InChIKeyFJPKSUYRIGJVGQ-UHFFFAOYSA-N
XLogP5.40
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.77
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(5S,8R,9S,10S,12R,13S,14S,17S)-13-(hydroxymethyl)-17-[(2S,5R)-2-hydroxy-5-[(1R,2R)-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 163108594
(8R,9S,10S,12R,13S,14S,16R,17R)-3,3-dimethoxy-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,16-diol
CID 163166902
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
3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 3950309
methyl (4R)-4-[(5R,8R,9R,10S,12S,13R,14R,17S)-12-acetyloxy-3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 125031954
(3S,5S,10S,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 71509104
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
[3'-(1-acetyloxy-4-hydroxy-2,3,4-trimethylpentyl)-16-hydroxy-3,3-dimethoxy-10-methylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-13-yl]methyl acetate
CID 71593686
(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134451615
(3S,5S,8R,9S,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5,6-dimethylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 154030832
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
(4R,7R)-7-[(3S,5S,9S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-4-methyloctane-1,4-diol
CID 144728564

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1(OC)CCC2(C)C(CCC3C2CC(O)C2(CO)C3CCC2C(C)(O)CCC(C)C2CC2C)C1.
What is the InChIKey of 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?
The InChIKey is FJPKSUYRIGJVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54O5/c1-19(23-15-20(23)2)11-12-29(4,34)26-10-9-24-22-8-7-21-17-30(35-5,36-6)14-13-28(21,3)25(22)16-27(33)31(24,26)18-32/h19-27,32-34H,7-18H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 506.77 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163108593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).