(4R,6R)-6-[2-(2-chlorophenyl)ethynyl]-2,16-dimethyl-15-(6-methylheptan-2-yl)-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane

C35H49ClO — CID 2748385

IUPAC(4R,6R)-6-[2-(2-chlorophenyl)ethynyl]-2,16-dimethyl-15-(6-methylheptan-2-yl)-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane
SMILESCC(C)CCCC(C)C1CCC2C3CCC4C[C@]5(C#Cc6ccccc6Cl)O[C@@H]5CC4(C)C3CCC12C
InChIInChI=1S/C35H49ClO/c1-23(2)9-8-10-24(3)28-15-16-29-27-14-13-26-21-35(20-17-25-11-6-7-12-31(25)36)32(37-35)22-34(26,5)30(27)18-19-33(28,29)4/h6-7,11-12,23-24,26-30,32H,8-10,13-16,18-19,21-22H2,1-5H3/t24?,26?,27?,28?,29?,30?,32-,33?,34?,35+/m1/s1
InChIKeyODAVHYDVKXKKQV-VAJJALDHSA-N
MW521.23 g/mol
LogP9.56
Rot. Bonds5

About (4R,6R)-6-[2-(2-chlorophenyl)ethynyl]-2,16-dimethyl-15-(6-methylheptan-2-yl)-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane

(4R,6R)-6-[2-(2-chlorophenyl)ethynyl]-2,16-dimethyl-15-(6-methylheptan-2-yl)-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane (PubChem CID 2748385) has the molecular formula C35H49ClO and a molecular weight of 521.23 g/mol. Its IUPAC name is (4R,6R)-6-[2-(2-chlorophenyl)ethynyl]-2,16-dimethyl-15-(6-methylheptan-2-yl)-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane.

Molecular Properties

Compound Name(4R,6R)-6-[2-(2-chlorophenyl)ethynyl]-2,16-dimethyl-15-(6-methylheptan-2-yl)-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane
PubChem CID2748385
Molecular FormulaC35H49ClO
Molecular Weight521.23 g/mol
Exact Mass520.35
IUPAC Name(4R,6R)-6-[2-(2-chlorophenyl)ethynyl]-2,16-dimethyl-15-(6-methylheptan-2-yl)-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane
SMILESCC(C)CCCC(C)C1CCC2C3CCC4C[C@]5(C#Cc6ccccc6Cl)O[C@@H]5CC4(C)C3CCC12C
InChIInChI=1S/C35H49ClO/c1-23(2)9-8-10-24(3)28-15-16-29-27-14-13-26-21-35(20-17-25-11-6-7-12-31(25)36)32(37-35)22-34(26,5)30(27)18-19-33(28,29)4/h6-7,11-12,23-24,26-30,32H,8-10,13-16,18-19,21-22H2,1-5H3/t24?,26?,27?,28?,29?,30?,32-,33?,34?,35+/m1/s1
InChIKeyODAVHYDVKXKKQV-VAJJALDHSA-N
XLogP9.56
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.23
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4R,6R)-6-[2-(2-chlorophenyl)ethynyl]-2,16-dimethyl-15-(6-methylheptan-2-yl)-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane with MolForge

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Related Compounds

CID 10795461
CID 10795461
(3S,5S,8R,9S,10S,13R,14S,17R)-3-[2-(4-chlorophenyl)ethynyl]-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 99566067
(5R,8S,9S,10S,13R,14R,17S)-3-(2-chlorophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 162806165
(5S,8R,9S,10S,13R,14S,17R)-3-(2-chlorophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 99566082
(2S,5S,8R,9S,10S,13R,14S,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-2-ol
CID 12724561
(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,1'-cyclopropane]
CID 10597040
[(1S,2S,4R,6R,8S,11R,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-6-yl] acetate
CID 52941540
(8R,9S,10S,13R,14S,17R)-3,3,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 154572986
(5S,8R,9S,10S,13R,14S,17R)-3-(4-chlorophenyl)-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]phenanthrene
CID 162483817
(5R,8R,14R)-10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
CID 45048634
(5S,5'R,8R,9S,9'R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7'-6,8-dioxatricyclo[7.3.0.01,5]dodecane]
CID 10392089
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-2-amine
CID 143687353

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-6-[2-(2-chlorophenyl)ethynyl]-2,16-dimethyl-15-(6-methylheptan-2-yl)-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane?
The IUPAC name of (4R,6R)-6-[2-(2-chlorophenyl)ethynyl]-2,16-dimethyl-15-(6-methylheptan-2-yl)-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane (CID 2748385) is (4R,6R)-6-[2-(2-chlorophenyl)ethynyl]-2,16-dimethyl-15-(6-methylheptan-2-yl)-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane.
What is the SMILES notation for (4R,6R)-6-[2-(2-chlorophenyl)ethynyl]-2,16-dimethyl-15-(6-methylheptan-2-yl)-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane?
The canonical SMILES for (4R,6R)-6-[2-(2-chlorophenyl)ethynyl]-2,16-dimethyl-15-(6-methylheptan-2-yl)-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane is CC(C)CCCC(C)C1CCC2C3CCC4C[C@]5(C#Cc6ccccc6Cl)O[C@@H]5CC4(C)C3CCC12C.
What is the InChIKey of (4R,6R)-6-[2-(2-chlorophenyl)ethynyl]-2,16-dimethyl-15-(6-methylheptan-2-yl)-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane?
The InChIKey is ODAVHYDVKXKKQV-VAJJALDHSA-N. The full InChI is InChI=1S/C35H49ClO/c1-23(2)9-8-10-24(3)28-15-16-29-27-14-13-26-21-35(20-17-25-11-6-7-12-31(25)36)32(37-35)22-34(26,5)30(27)18-19-33(28,29)4/h6-7,11-12,23-24,26-30,32H,8-10,13-16,18-19,21-22H2,1-5H3/t24?,26?,27?,28?,29?,30?,32-,33?,34?,35+/m1/s1.
What are the key properties of (4R,6R)-6-[2-(2-chlorophenyl)ethynyl]-2,16-dimethyl-15-(6-methylheptan-2-yl)-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane?
(4R,6R)-6-[2-(2-chlorophenyl)ethynyl]-2,16-dimethyl-15-(6-methylheptan-2-yl)-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane has a molecular weight of 521.23 g/mol, XLogP of 9.56, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-6-[2-(2-chlorophenyl)ethynyl]-2,16-dimethyl-15-(6-methylheptan-2-yl)-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane is sourced from PubChem (CID 2748385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).