10,14-dimethyl-15-(6-methylheptan-2-yl)-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-7-ol

C27H46O2 — CID 4291449

IUPAC10,14-dimethyl-15-(6-methylheptan-2-yl)-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-7-ol
SMILESCC(C)CCCC(C)C1CCC2C3C4OC4C4CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C27H46O2/c1-16(2)7-6-8-17(3)19-9-10-20-23-21(12-14-26(19,20)4)27(5)13-11-18(28)15-22(27)24-25(23)29-24/h16-25,28H,6-15H2,1-5H3
InChIKeyRSCRZLUNFHPKSW-UHFFFAOYSA-N
MW402.66 g/mol
LogP6.46
Rot. Bonds5

About 10,14-dimethyl-15-(6-methylheptan-2-yl)-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-7-ol

10,14-dimethyl-15-(6-methylheptan-2-yl)-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-7-ol (PubChem CID 4291449) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is 10,14-dimethyl-15-(6-methylheptan-2-yl)-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-7-ol.

Molecular Properties

Compound Name10,14-dimethyl-15-(6-methylheptan-2-yl)-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-7-ol
PubChem CID4291449
Molecular FormulaC27H46O2
Molecular Weight402.66 g/mol
Exact Mass402.35
IUPAC Name10,14-dimethyl-15-(6-methylheptan-2-yl)-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-7-ol
SMILESCC(C)CCCC(C)C1CCC2C3C4OC4C4CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C27H46O2/c1-16(2)7-6-8-17(3)19-9-10-20-23-21(12-14-26(19,20)4)27(5)13-11-18(28)15-22(27)24-25(23)29-24/h16-25,28H,6-15H2,1-5H3
InChIKeyRSCRZLUNFHPKSW-UHFFFAOYSA-N
XLogP6.46
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 10,14-dimethyl-15-(6-methylheptan-2-yl)-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-7-ol with MolForge

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Related Compounds

(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
(5S,8R,9S,10S,13R,17R)-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 70575638
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 70792447
(3R,5S)-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 45044206
(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
(3R,6S,7R,10R,13R)-10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol
CID 163071212
(4R)-4-[(3R,5R,6S,7S,8S,9S,10R,13R,14S)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 53477700
(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
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
(3R,5R,6S,7R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol
CID 5284201
(3R,5S,6R,7S,8S,9S,10S,13R,14S,17R)-6-ethyl-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 129315285

Frequently Asked Questions

What is the IUPAC name of 10,14-dimethyl-15-(6-methylheptan-2-yl)-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-7-ol?
The IUPAC name of 10,14-dimethyl-15-(6-methylheptan-2-yl)-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-7-ol (CID 4291449) is 10,14-dimethyl-15-(6-methylheptan-2-yl)-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-7-ol.
What is the SMILES notation for 10,14-dimethyl-15-(6-methylheptan-2-yl)-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-7-ol?
The canonical SMILES for 10,14-dimethyl-15-(6-methylheptan-2-yl)-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-7-ol is CC(C)CCCC(C)C1CCC2C3C4OC4C4CC(O)CCC4(C)C3CCC12C.
What is the InChIKey of 10,14-dimethyl-15-(6-methylheptan-2-yl)-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-7-ol?
The InChIKey is RSCRZLUNFHPKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O2/c1-16(2)7-6-8-17(3)19-9-10-20-23-21(12-14-26(19,20)4)27(5)13-11-18(28)15-22(27)24-25(23)29-24/h16-25,28H,6-15H2,1-5H3.
What are the key properties of 10,14-dimethyl-15-(6-methylheptan-2-yl)-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-7-ol?
10,14-dimethyl-15-(6-methylheptan-2-yl)-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-7-ol has a molecular weight of 402.66 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,14-dimethyl-15-(6-methylheptan-2-yl)-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-7-ol is sourced from PubChem (CID 4291449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).