10,13-dimethyl-17-(5-methylhex-3-en-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol

C26H44O3 — CID 75241302

IUPAC10,13-dimethyl-17-(5-methylhex-3-en-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
SMILESCC(C)C=CC(C)C1CCC2C3CC(O)C4(O)CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C26H44O3/c1-16(2)6-7-17(3)20-8-9-21-19-14-23(28)26(29)15-18(27)10-13-25(26,5)22(19)11-12-24(20,21)4/h6-7,16-23,27-29H,8-15H2,1-5H3
InChIKeyGMAUEXPAYZYHFY-UHFFFAOYSA-N
MW404.64 g/mol
LogP4.94
Rot. Bonds3

About 10,13-dimethyl-17-(5-methylhex-3-en-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol

10,13-dimethyl-17-(5-methylhex-3-en-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol (PubChem CID 75241302) has the molecular formula C26H44O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is 10,13-dimethyl-17-(5-methylhex-3-en-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol.

Molecular Properties

Compound Name10,13-dimethyl-17-(5-methylhex-3-en-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
PubChem CID75241302
Molecular FormulaC26H44O3
Molecular Weight404.64 g/mol
Exact Mass404.33
IUPAC Name10,13-dimethyl-17-(5-methylhex-3-en-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
SMILESCC(C)C=CC(C)C1CCC2C3CC(O)C4(O)CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C26H44O3/c1-16(2)6-7-17(3)20-8-9-21-19-14-23(28)26(29)15-18(27)10-13-25(26,5)22(19)11-12-24(20,21)4/h6-7,16-23,27-29H,8-15H2,1-5H3
InChIKeyGMAUEXPAYZYHFY-UHFFFAOYSA-N
XLogP4.94
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.64
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 10,13-dimethyl-17-(5-methylhex-3-en-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol with MolForge

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Related Compounds

(5R,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 51055751
(3S,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 54516033
(3S,5R,6S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 11888185
(3S,5R,6R,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 2752860
(3S,5R,6S,10R,13R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 178022322
(3S,5R,6R,10R,13R,17R)-17-(7-fluoro-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 171836078
(3S,5S,6S,10R,13R)-17-[(2R,5S)-6-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 23428176
(3S,5R,6R,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 141261163
17-(6,7-dihydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 14632851
[(3S,5R,6R,10R,13R,17R)-5,6-dihydroxy-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 56962698
(1S,2R,5S,7R,9S,11S,12S,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 10549741
15-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 5367750

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-17-(5-methylhex-3-en-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol?
The IUPAC name of 10,13-dimethyl-17-(5-methylhex-3-en-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol (CID 75241302) is 10,13-dimethyl-17-(5-methylhex-3-en-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol.
What is the SMILES notation for 10,13-dimethyl-17-(5-methylhex-3-en-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol?
The canonical SMILES for 10,13-dimethyl-17-(5-methylhex-3-en-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol is CC(C)C=CC(C)C1CCC2C3CC(O)C4(O)CC(O)CCC4(C)C3CCC12C.
What is the InChIKey of 10,13-dimethyl-17-(5-methylhex-3-en-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol?
The InChIKey is GMAUEXPAYZYHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O3/c1-16(2)6-7-17(3)20-8-9-21-19-14-23(28)26(29)15-18(27)10-13-25(26,5)22(19)11-12-24(20,21)4/h6-7,16-23,27-29H,8-15H2,1-5H3.
What are the key properties of 10,13-dimethyl-17-(5-methylhex-3-en-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol?
10,13-dimethyl-17-(5-methylhex-3-en-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol has a molecular weight of 404.64 g/mol, XLogP of 4.94, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-dimethyl-17-(5-methylhex-3-en-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol is sourced from PubChem (CID 75241302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).