13-(5,6-dimethylheptan-2-yl)-1,5-dihydroxy-2,14-dimethyl-6-methylidenetetracyclo[7.7.1.02,7.014,17]heptadec-9(17)-en-10-one

C29H46O3 — CID 162931883

IUPAC13-(5,6-dimethylheptan-2-yl)-1,5-dihydroxy-2,14-dimethyl-6-methylidenetetracyclo[7.7.1.02,7.014,17]heptadec-9(17)-en-10-one
SMILESC=C1C(O)CCC2(C)C1CC1=C3C(C)(CCC32O)C(C(C)CCC(C)C(C)C)CCC1=O
InChIInChI=1S/C29H46O3/c1-17(2)18(3)8-9-19(4)22-10-11-25(31)21-16-23-20(5)24(30)12-13-28(23,7)29(32)15-14-27(22,6)26(21)29/h17-19,22-24,30,32H,5,8-16H2,1-4,6-7H3
InChIKeyOSDBFYYNQOZBLN-UHFFFAOYSA-N
MW442.68 g/mol
LogP6.24
Rot. Bonds5

About 13-(5,6-dimethylheptan-2-yl)-1,5-dihydroxy-2,14-dimethyl-6-methylidenetetracyclo[7.7.1.02,7.014,17]heptadec-9(17)-en-10-one

13-(5,6-dimethylheptan-2-yl)-1,5-dihydroxy-2,14-dimethyl-6-methylidenetetracyclo[7.7.1.02,7.014,17]heptadec-9(17)-en-10-one (PubChem CID 162931883) has the molecular formula C29H46O3 and a molecular weight of 442.68 g/mol. Its IUPAC name is 13-(5,6-dimethylheptan-2-yl)-1,5-dihydroxy-2,14-dimethyl-6-methylidenetetracyclo[7.7.1.02,7.014,17]heptadec-9(17)-en-10-one.

Molecular Properties

Compound Name13-(5,6-dimethylheptan-2-yl)-1,5-dihydroxy-2,14-dimethyl-6-methylidenetetracyclo[7.7.1.02,7.014,17]heptadec-9(17)-en-10-one
PubChem CID162931883
Molecular FormulaC29H46O3
Molecular Weight442.68 g/mol
Exact Mass442.34
IUPAC Name13-(5,6-dimethylheptan-2-yl)-1,5-dihydroxy-2,14-dimethyl-6-methylidenetetracyclo[7.7.1.02,7.014,17]heptadec-9(17)-en-10-one
SMILESC=C1C(O)CCC2(C)C1CC1=C3C(C)(CCC32O)C(C(C)CCC(C)C(C)C)CCC1=O
InChIInChI=1S/C29H46O3/c1-17(2)18(3)8-9-19(4)22-10-11-25(31)21-16-23-20(5)24(30)12-13-28(23,7)29(32)15-14-27(22,6)26(21)29/h17-19,22-24,30,32H,5,8-16H2,1-4,6-7H3
InChIKeyOSDBFYYNQOZBLN-UHFFFAOYSA-N
XLogP6.24
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.68
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 13-(5,6-dimethylheptan-2-yl)-1,5-dihydroxy-2,14-dimethyl-6-methylidenetetracyclo[7.7.1.02,7.014,17]heptadec-9(17)-en-10-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

17-(5,6-dimethylheptan-2-yl)-3,9-dihydroxy-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-15-one
CID 162945344
17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11,14,15-tetrol
CID 76534100
(3S,5R,10S,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-3-ol
CID 52931374
17-(5,6-dimethylheptan-2-yl)-14-hydroperoxy-10,13-dimethyl-4-methylidene-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 76534099
17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 76532555
(3S,5R,9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 57384296
(3S,5R,10R,13R)-17-[(2R)-5,6-dimethylheptan-2-yl]-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 178022331
(3S,5R,10R,13R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 178022384
17-(5-ethyl-6-methylheptan-2-yl)-3,9,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one
CID 163071906
3-(5,6-dimethylheptan-2-yl)-8,10a-dihydroxy-3a,5b-dimethyl-9-methylidene-1,2,3,4,5,5a,6,7,8,9a,10,10b-dodecahydrocyclopenta[a]fluorene-10-carbaldehyde
CID 162885820
(1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 68940746
(6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162994326

Frequently Asked Questions

What is the IUPAC name of 13-(5,6-dimethylheptan-2-yl)-1,5-dihydroxy-2,14-dimethyl-6-methylidenetetracyclo[7.7.1.02,7.014,17]heptadec-9(17)-en-10-one?
The IUPAC name of 13-(5,6-dimethylheptan-2-yl)-1,5-dihydroxy-2,14-dimethyl-6-methylidenetetracyclo[7.7.1.02,7.014,17]heptadec-9(17)-en-10-one (CID 162931883) is 13-(5,6-dimethylheptan-2-yl)-1,5-dihydroxy-2,14-dimethyl-6-methylidenetetracyclo[7.7.1.02,7.014,17]heptadec-9(17)-en-10-one.
What is the SMILES notation for 13-(5,6-dimethylheptan-2-yl)-1,5-dihydroxy-2,14-dimethyl-6-methylidenetetracyclo[7.7.1.02,7.014,17]heptadec-9(17)-en-10-one?
The canonical SMILES for 13-(5,6-dimethylheptan-2-yl)-1,5-dihydroxy-2,14-dimethyl-6-methylidenetetracyclo[7.7.1.02,7.014,17]heptadec-9(17)-en-10-one is C=C1C(O)CCC2(C)C1CC1=C3C(C)(CCC32O)C(C(C)CCC(C)C(C)C)CCC1=O.
What is the InChIKey of 13-(5,6-dimethylheptan-2-yl)-1,5-dihydroxy-2,14-dimethyl-6-methylidenetetracyclo[7.7.1.02,7.014,17]heptadec-9(17)-en-10-one?
The InChIKey is OSDBFYYNQOZBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O3/c1-17(2)18(3)8-9-19(4)22-10-11-25(31)21-16-23-20(5)24(30)12-13-28(23,7)29(32)15-14-27(22,6)26(21)29/h17-19,22-24,30,32H,5,8-16H2,1-4,6-7H3.
What are the key properties of 13-(5,6-dimethylheptan-2-yl)-1,5-dihydroxy-2,14-dimethyl-6-methylidenetetracyclo[7.7.1.02,7.014,17]heptadec-9(17)-en-10-one?
13-(5,6-dimethylheptan-2-yl)-1,5-dihydroxy-2,14-dimethyl-6-methylidenetetracyclo[7.7.1.02,7.014,17]heptadec-9(17)-en-10-one has a molecular weight of 442.68 g/mol, XLogP of 6.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(5,6-dimethylheptan-2-yl)-1,5-dihydroxy-2,14-dimethyl-6-methylidenetetracyclo[7.7.1.02,7.014,17]heptadec-9(17)-en-10-one is sourced from PubChem (CID 162931883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).