6-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-(hydroxymethyl)-2-methylheptane-2,5-diol

C28H48O4 — CID 23425359

IUPAC6-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-(hydroxymethyl)-2-methylheptane-2,5-diol
SMILESCC(C(O)CC(CO)C(C)(C)O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C28H48O4/c1-17(25(31)15-19(16-29)26(2,3)32)22-8-9-23-21-7-6-18-14-20(30)10-12-27(18,4)24(21)11-13-28(22,23)5/h6,17,19-25,29-32H,7-16H2,1-5H3
InChIKeyBFMCGCIIJRFLCV-UHFFFAOYSA-N
MW448.69 g/mol
LogP4.69
Rot. Bonds6

About 6-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-(hydroxymethyl)-2-methylheptane-2,5-diol

6-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-(hydroxymethyl)-2-methylheptane-2,5-diol (PubChem CID 23425359) has the molecular formula C28H48O4 and a molecular weight of 448.69 g/mol. Its IUPAC name is 6-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-(hydroxymethyl)-2-methylheptane-2,5-diol.

Molecular Properties

Compound Name6-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-(hydroxymethyl)-2-methylheptane-2,5-diol
PubChem CID23425359
Molecular FormulaC28H48O4
Molecular Weight448.69 g/mol
Exact Mass448.36
IUPAC Name6-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-(hydroxymethyl)-2-methylheptane-2,5-diol
SMILESCC(C(O)CC(CO)C(C)(C)O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C28H48O4/c1-17(25(31)15-19(16-29)26(2,3)32)22-8-9-23-21-7-6-18-14-20(30)10-12-27(18,4)24(21)11-13-28(22,23)5/h6,17,19-25,29-32H,7-16H2,1-5H3
InChIKeyBFMCGCIIJRFLCV-UHFFFAOYSA-N
XLogP4.69
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.69
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-(hydroxymethyl)-2-methylheptane-2,5-diol with MolForge

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Related Compounds

(5R,6S)-6-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-1,5-diol
CID 122706556
(17R)-17-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 142465308
(3S,10R,13S)-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91885968
(8S,9S,10R,13S,14S,17R)-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 139034664
(3S,10R,13S,17R)-17-(3-hydroxy-3-methylbutan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 71509382
(8S,9S,10R,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57153347
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 52931380
(3S,8S,9S,10R,13S,14S)-17-[(3R)-3-hydroxyhex-5-yn-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 71452820
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-3,5,6-trimethylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 90355197
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-4-[(2R)-2-propan-2-yloxiran-2-yl]butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11718952
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-4-phenylbutan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 172677439
(3S,10R,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 89434227

Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-(hydroxymethyl)-2-methylheptane-2,5-diol?
The IUPAC name of 6-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-(hydroxymethyl)-2-methylheptane-2,5-diol (CID 23425359) is 6-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-(hydroxymethyl)-2-methylheptane-2,5-diol.
What is the SMILES notation for 6-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-(hydroxymethyl)-2-methylheptane-2,5-diol?
The canonical SMILES for 6-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-(hydroxymethyl)-2-methylheptane-2,5-diol is CC(C(O)CC(CO)C(C)(C)O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C.
What is the InChIKey of 6-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-(hydroxymethyl)-2-methylheptane-2,5-diol?
The InChIKey is BFMCGCIIJRFLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O4/c1-17(25(31)15-19(16-29)26(2,3)32)22-8-9-23-21-7-6-18-14-20(30)10-12-27(18,4)24(21)11-13-28(22,23)5/h6,17,19-25,29-32H,7-16H2,1-5H3.
What are the key properties of 6-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-(hydroxymethyl)-2-methylheptane-2,5-diol?
6-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-(hydroxymethyl)-2-methylheptane-2,5-diol has a molecular weight of 448.69 g/mol, XLogP of 4.69, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-(hydroxymethyl)-2-methylheptane-2,5-diol is sourced from PubChem (CID 23425359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).