(18R)-15-hydroxy-5,18-dimethyl-6-(6-methylheptan-2-yl)-19-oxapentacyclo[9.6.2.01,13.02,10.05,9]nonadecan-12-one

C28H46O3 — CID 168950806

IUPAC(18R)-15-hydroxy-5,18-dimethyl-6-(6-methylheptan-2-yl)-19-oxapentacyclo[9.6.2.01,13.02,10.05,9]nonadecan-12-one
SMILESCC(C)CCCC(C)C1CCC2C3C4O[C@H](C)C5(CCC(O)CC5C4=O)C3CCC12C
InChIInChI=1S/C28H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-24-22(12-13-27(20,21)5)28-14-11-19(29)15-23(28)25(30)26(24)31-18(28)4/h16-24,26,29H,6-15H2,1-5H3/t17?,18-,19?,20?,21?,22?,23?,24?,26?,27?,28?/m1/s1
InChIKeyXVYCEFPTKRDZBZ-RDBOCVAQSA-N
MW430.67 g/mol
LogP6.02
Rot. Bonds5

About (18R)-15-hydroxy-5,18-dimethyl-6-(6-methylheptan-2-yl)-19-oxapentacyclo[9.6.2.01,13.02,10.05,9]nonadecan-12-one

(18R)-15-hydroxy-5,18-dimethyl-6-(6-methylheptan-2-yl)-19-oxapentacyclo[9.6.2.01,13.02,10.05,9]nonadecan-12-one (PubChem CID 168950806) has the molecular formula C28H46O3 and a molecular weight of 430.67 g/mol. Its IUPAC name is (18R)-15-hydroxy-5,18-dimethyl-6-(6-methylheptan-2-yl)-19-oxapentacyclo[9.6.2.01,13.02,10.05,9]nonadecan-12-one.

Molecular Properties

Compound Name(18R)-15-hydroxy-5,18-dimethyl-6-(6-methylheptan-2-yl)-19-oxapentacyclo[9.6.2.01,13.02,10.05,9]nonadecan-12-one
PubChem CID168950806
Molecular FormulaC28H46O3
Molecular Weight430.67 g/mol
Exact Mass430.34
IUPAC Name(18R)-15-hydroxy-5,18-dimethyl-6-(6-methylheptan-2-yl)-19-oxapentacyclo[9.6.2.01,13.02,10.05,9]nonadecan-12-one
SMILESCC(C)CCCC(C)C1CCC2C3C4O[C@H](C)C5(CCC(O)CC5C4=O)C3CCC12C
InChIInChI=1S/C28H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-24-22(12-13-27(20,21)5)28-14-11-19(29)15-23(28)25(30)26(24)31-18(28)4/h16-24,26,29H,6-15H2,1-5H3/t17?,18-,19?,20?,21?,22?,23?,24?,26?,27?,28?/m1/s1
InChIKeyXVYCEFPTKRDZBZ-RDBOCVAQSA-N
XLogP6.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.67
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (18R)-15-hydroxy-5,18-dimethyl-6-(6-methylheptan-2-yl)-19-oxapentacyclo[9.6.2.01,13.02,10.05,9]nonadecan-12-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10,14-dimethyl-15-(6-methylheptan-2-yl)-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-7-ol
CID 4291449
(10R,13R)-3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 134877976
(3R,5S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 12526642
(3S,10R,13R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 59244196
(3S,5S,8R,9R,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 11881059
(5S,10R,13S)-3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 16758021
(3R,5S,8S,9S,10R,13R,14R,17S)-3-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 124915891
(3S,8S,9S,10R,13R,14S,17R)-6,7,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 141148812
(1R,2S,5R,6R,9S,10S,11R,13R,15S)-13,15-dihydroxy-5-methyl-6-[(2R)-6-methylheptan-2-yl]-19-oxapentacyclo[9.6.2.01,13.02,10.05,9]nonadecan-12-one
CID 168859142
3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 3552843
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-sulfanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 126732621
(3S,5S,8R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162919370

Frequently Asked Questions

What is the IUPAC name of (18R)-15-hydroxy-5,18-dimethyl-6-(6-methylheptan-2-yl)-19-oxapentacyclo[9.6.2.01,13.02,10.05,9]nonadecan-12-one?
The IUPAC name of (18R)-15-hydroxy-5,18-dimethyl-6-(6-methylheptan-2-yl)-19-oxapentacyclo[9.6.2.01,13.02,10.05,9]nonadecan-12-one (CID 168950806) is (18R)-15-hydroxy-5,18-dimethyl-6-(6-methylheptan-2-yl)-19-oxapentacyclo[9.6.2.01,13.02,10.05,9]nonadecan-12-one.
What is the SMILES notation for (18R)-15-hydroxy-5,18-dimethyl-6-(6-methylheptan-2-yl)-19-oxapentacyclo[9.6.2.01,13.02,10.05,9]nonadecan-12-one?
The canonical SMILES for (18R)-15-hydroxy-5,18-dimethyl-6-(6-methylheptan-2-yl)-19-oxapentacyclo[9.6.2.01,13.02,10.05,9]nonadecan-12-one is CC(C)CCCC(C)C1CCC2C3C4O[C@H](C)C5(CCC(O)CC5C4=O)C3CCC12C.
What is the InChIKey of (18R)-15-hydroxy-5,18-dimethyl-6-(6-methylheptan-2-yl)-19-oxapentacyclo[9.6.2.01,13.02,10.05,9]nonadecan-12-one?
The InChIKey is XVYCEFPTKRDZBZ-RDBOCVAQSA-N. The full InChI is InChI=1S/C28H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-24-22(12-13-27(20,21)5)28-14-11-19(29)15-23(28)25(30)26(24)31-18(28)4/h16-24,26,29H,6-15H2,1-5H3/t17?,18-,19?,20?,21?,22?,23?,24?,26?,27?,28?/m1/s1.
What are the key properties of (18R)-15-hydroxy-5,18-dimethyl-6-(6-methylheptan-2-yl)-19-oxapentacyclo[9.6.2.01,13.02,10.05,9]nonadecan-12-one?
(18R)-15-hydroxy-5,18-dimethyl-6-(6-methylheptan-2-yl)-19-oxapentacyclo[9.6.2.01,13.02,10.05,9]nonadecan-12-one has a molecular weight of 430.67 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (18R)-15-hydroxy-5,18-dimethyl-6-(6-methylheptan-2-yl)-19-oxapentacyclo[9.6.2.01,13.02,10.05,9]nonadecan-12-one is sourced from PubChem (CID 168950806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).