17-hydroxy-3,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carbaldehyde

C21H32O2 — CID 142893287

IUPAC17-hydroxy-3,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carbaldehyde
SMILESCC1(C=O)C=C2CCC3C(CCC4(C)C(O)CCC34)C2(C)CC1
InChIInChI=1S/C21H32O2/c1-19(13-22)10-11-20(2)14(12-19)4-5-15-16-6-7-18(23)21(16,3)9-8-17(15)20/h12-13,15-18,23H,4-11H2,1-3H3
InChIKeyIWCCRWBYUCTPIM-UHFFFAOYSA-N
MW316.49 g/mol
LogP4.52
Rot. Bonds1

About 17-hydroxy-3,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carbaldehyde

17-hydroxy-3,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carbaldehyde (PubChem CID 142893287) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is 17-hydroxy-3,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carbaldehyde.

Molecular Properties

Compound Name17-hydroxy-3,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carbaldehyde
PubChem CID142893287
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name17-hydroxy-3,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carbaldehyde
SMILESCC1(C=O)C=C2CCC3C(CCC4(C)C(O)CCC34)C2(C)CC1
InChIInChI=1S/C21H32O2/c1-19(13-22)10-11-20(2)14(12-19)4-5-15-16-6-7-18(23)21(16,3)9-8-17(15)20/h12-13,15-18,23H,4-11H2,1-3H3
InChIKeyIWCCRWBYUCTPIM-UHFFFAOYSA-N
XLogP4.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(8S,9R,10R,13S,14R,17R)-10,13-dimethylspiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
CID 124837104
(8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
CID 99565038
(9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 135012819
(17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6432567
(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7985137
(8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162931702
(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 638016
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6013
(8R,9S,10S,13R,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 40785050
(10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methane
CID 143378704
(8S,9R,10R,13S,14R,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 124911550
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;prop-1-ene
CID 155355396

Frequently Asked Questions

What is the IUPAC name of 17-hydroxy-3,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carbaldehyde?
The IUPAC name of 17-hydroxy-3,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carbaldehyde (CID 142893287) is 17-hydroxy-3,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carbaldehyde.
What is the SMILES notation for 17-hydroxy-3,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carbaldehyde?
The canonical SMILES for 17-hydroxy-3,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carbaldehyde is CC1(C=O)C=C2CCC3C(CCC4(C)C(O)CCC34)C2(C)CC1.
What is the InChIKey of 17-hydroxy-3,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carbaldehyde?
The InChIKey is IWCCRWBYUCTPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2/c1-19(13-22)10-11-20(2)14(12-19)4-5-15-16-6-7-18(23)21(16,3)9-8-17(15)20/h12-13,15-18,23H,4-11H2,1-3H3.
What are the key properties of 17-hydroxy-3,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carbaldehyde?
17-hydroxy-3,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carbaldehyde has a molecular weight of 316.49 g/mol, XLogP of 4.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-hydroxy-3,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carbaldehyde is sourced from PubChem (CID 142893287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).