(5S,8R,9R,10R,13R,14R)-3,3-dimethoxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-ol

C22H38O3 — CID 11868024

IUPAC(5S,8R,9R,10R,13R,14R)-3,3-dimethoxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-ol
SMILESCOC1(OC)CC[C@]2(C)[C@@H]3CC[C@@]4(C)CCC[C@@]4(O)[C@@H]3CC[C@@]2(C)C1
InChIInChI=1S/C22H38O3/c1-18-9-6-10-22(18,23)17-8-12-19(2)15-21(24-4,25-5)14-13-20(19,3)16(17)7-11-18/h16-17,23H,6-15H2,1-5H3/t16-,17-,18-,19+,20-,22-/m1/s1
InChIKeyFALJCKNYMNNQLF-CFBOQIOASA-N
MW350.54 g/mol
LogP4.91
Rot. Bonds2

About (5S,8R,9R,10R,13R,14R)-3,3-dimethoxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-ol

(5S,8R,9R,10R,13R,14R)-3,3-dimethoxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-ol (PubChem CID 11868024) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is (5S,8R,9R,10R,13R,14R)-3,3-dimethoxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-ol.

Molecular Properties

Compound Name(5S,8R,9R,10R,13R,14R)-3,3-dimethoxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-ol
PubChem CID11868024
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Name(5S,8R,9R,10R,13R,14R)-3,3-dimethoxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-ol
SMILESCOC1(OC)CC[C@]2(C)[C@@H]3CC[C@@]4(C)CCC[C@@]4(O)[C@@H]3CC[C@@]2(C)C1
InChIInChI=1S/C22H38O3/c1-18-9-6-10-22(18,23)17-8-12-19(2)15-21(24-4,25-5)14-13-20(19,3)16(17)7-11-18/h16-17,23H,6-15H2,1-5H3/t16-,17-,18-,19+,20-,22-/m1/s1
InChIKeyFALJCKNYMNNQLF-CFBOQIOASA-N
XLogP4.91
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.54
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S,8R,9R,10R,13R,14R)-3,3-dimethoxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-ol with MolForge

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Related Compounds

(5S,8S,9R,10R,13S,14R)-14-hydroxy-3,3-dimethoxy-5,10,13-trimethyl-2,4,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124916866
(8R,9S,10R,13S,14R)-14-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7158310
(5S,8R,9R,10S,13S,14S)-14-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11868003
(5S,8R,9R,10S,13R,14S)-14-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11868004
(5S,8R,9S,10S,13S,14S)-14-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7052722
(14R)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 2748164
5,10,13,14-tetramethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 5136602
(4S,4aS)-4,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol
CID 3032717
(8R,9R,10S,13S,14R)-2-(1,3-dioxolan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 57237928
2-methyl-1-(1-methylcyclononyl)cyclotetradecan-1-ol
CID 130369263
(1R,5R,7S)-7-(hydroxymethyl)-5-methylbicyclo[3.2.0]heptan-1-ol
CID 130762528
(4aR,8aS)-8a-methyl-4-nitro-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol
CID 134863664

Frequently Asked Questions

What is the IUPAC name of (5S,8R,9R,10R,13R,14R)-3,3-dimethoxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-ol?
The IUPAC name of (5S,8R,9R,10R,13R,14R)-3,3-dimethoxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-ol (CID 11868024) is (5S,8R,9R,10R,13R,14R)-3,3-dimethoxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-ol.
What is the SMILES notation for (5S,8R,9R,10R,13R,14R)-3,3-dimethoxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-ol?
The canonical SMILES for (5S,8R,9R,10R,13R,14R)-3,3-dimethoxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-ol is COC1(OC)CC[C@]2(C)[C@@H]3CC[C@@]4(C)CCC[C@@]4(O)[C@@H]3CC[C@@]2(C)C1.
What is the InChIKey of (5S,8R,9R,10R,13R,14R)-3,3-dimethoxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-ol?
The InChIKey is FALJCKNYMNNQLF-CFBOQIOASA-N. The full InChI is InChI=1S/C22H38O3/c1-18-9-6-10-22(18,23)17-8-12-19(2)15-21(24-4,25-5)14-13-20(19,3)16(17)7-11-18/h16-17,23H,6-15H2,1-5H3/t16-,17-,18-,19+,20-,22-/m1/s1.
What are the key properties of (5S,8R,9R,10R,13R,14R)-3,3-dimethoxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-ol?
(5S,8R,9R,10R,13R,14R)-3,3-dimethoxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-ol has a molecular weight of 350.54 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9R,10R,13R,14R)-3,3-dimethoxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-ol is sourced from PubChem (CID 11868024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).