3,3-dimethoxy-13-methyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol

C20H30O3 — CID 85398405

IUPAC3,3-dimethoxy-13-methyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESCOC1(OC)CCC2=C(CCC3C2=CCC2(C)C(O)CCC32)C1
InChIInChI=1S/C20H30O3/c1-19-10-8-15-14-9-11-20(22-2,23-3)12-13(14)4-5-16(15)17(19)6-7-18(19)21/h8,16-18,21H,4-7,9-12H2,1-3H3
InChIKeyIHXUUSIUSZNNQN-UHFFFAOYSA-N
MW318.46 g/mol
LogP3.97
Rot. Bonds2

About 3,3-dimethoxy-13-methyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol

3,3-dimethoxy-13-methyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol (PubChem CID 85398405) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 3,3-dimethoxy-13-methyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name3,3-dimethoxy-13-methyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol
PubChem CID85398405
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name3,3-dimethoxy-13-methyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESCOC1(OC)CCC2=C(CCC3C2=CCC2(C)C(O)CCC32)C1
InChIInChI=1S/C20H30O3/c1-19-10-8-15-14-9-11-20(22-2,23-3)12-13(14)4-5-16(15)17(19)6-7-18(19)21/h8,16-18,21H,4-7,9-12H2,1-3H3
InChIKeyIHXUUSIUSZNNQN-UHFFFAOYSA-N
XLogP3.97
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(8S,13S,14S,17S)-3,3-dimethoxy-13-methyl-17-prop-1-ynyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol
CID 70424295
(17'S)-17'-(1-methoxyethenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]
CID 134267756
(8R,13R,14R)-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 59912598
ethane;(8R,13R,14R,17R)-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 91490336
ethane;(13S,14S)-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 91128042
3-hydroxy-3a,6,6-trimethyl-1,2,3,4,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-7-one
CID 71450978
ethane;(3S)-3-ethoxy-13-methyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 142960171
13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
CID 77389582
(8S,13S,14S,17R)-17-(3-methoxypropyl)-13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
CID 174178222
(8S,13S,14S)-13,17,17-trimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
CID 174178214
(3S,8S,10S,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 102243261
(4'aS,4'bS,12'aS)-1'-(methoxymethyl)-12'a-methylspiro[1,3-dioxolane-2,8'-3,4,4a,4b,5,6,7,9,10,12-decahydro-2H-chrysene]-1'-ol
CID 68819273

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethoxy-13-methyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of 3,3-dimethoxy-13-methyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol (CID 85398405) is 3,3-dimethoxy-13-methyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for 3,3-dimethoxy-13-methyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for 3,3-dimethoxy-13-methyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol is COC1(OC)CCC2=C(CCC3C2=CCC2(C)C(O)CCC32)C1.
What is the InChIKey of 3,3-dimethoxy-13-methyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is IHXUUSIUSZNNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-19-10-8-15-14-9-11-20(22-2,23-3)12-13(14)4-5-16(15)17(19)6-7-18(19)21/h8,16-18,21H,4-7,9-12H2,1-3H3.
What are the key properties of 3,3-dimethoxy-13-methyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol?
3,3-dimethoxy-13-methyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 318.46 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethoxy-13-methyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 85398405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).