[12,16-dimethyl-15-(5-propan-2-ylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

C32H52O2 — CID 163054929

IUPAC[12,16-dimethyl-15-(5-propan-2-ylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
SMILESCC=C(CCC(C)C1CCC2(C)C3CCC4CC(OC(C)=O)CCC45CC35CCC12C)C(C)C
InChIInChI=1S/C32H52O2/c1-8-24(21(2)3)10-9-22(4)27-14-15-30(7)28-12-11-25-19-26(34-23(5)33)13-16-31(25)20-32(28,31)18-17-29(27,30)6/h8,21-22,25-28H,9-20H2,1-7H3
InChIKeyXVILSWWFEKHQDC-UHFFFAOYSA-N
MW468.77 g/mol
LogP8.74
Rot. Bonds6

About [12,16-dimethyl-15-(5-propan-2-ylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

[12,16-dimethyl-15-(5-propan-2-ylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate (PubChem CID 163054929) has the molecular formula C32H52O2 and a molecular weight of 468.77 g/mol. Its IUPAC name is [12,16-dimethyl-15-(5-propan-2-ylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate.

Molecular Properties

Compound Name[12,16-dimethyl-15-(5-propan-2-ylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
PubChem CID163054929
Molecular FormulaC32H52O2
Molecular Weight468.77 g/mol
Exact Mass468.40
IUPAC Name[12,16-dimethyl-15-(5-propan-2-ylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
SMILESCC=C(CCC(C)C1CCC2(C)C3CCC4CC(OC(C)=O)CCC45CC35CCC12C)C(C)C
InChIInChI=1S/C32H52O2/c1-8-24(21(2)3)10-9-22(4)27-14-15-30(7)28-12-11-25-19-26(34-23(5)33)13-16-31(25)20-32(28,31)18-17-29(27,30)6/h8,21-22,25-28H,9-20H2,1-7H3
InChIKeyXVILSWWFEKHQDC-UHFFFAOYSA-N
XLogP8.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.77
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1S,3R,12S,16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 146156798
(4R)-4-[(3R,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid
CID 59223482
(4R)-4-[(1S,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid
CID 59223563
(4R)-4-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid
CID 25126356
[7,12,16-trimethyl-15-(6-methyl-5-oxoheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 162859588
[(3S,10S,13R,17R)-10,13,14-trimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 91746804
[10,13,14-trimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 85284700
[(1S,3R,8R,12S,15R)-7,7,12,16-tetramethyl-15-[(2R)-6,6,6-trifluoro-5-oxohexan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 71056812
[(1S,3R,6S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 14060399
[(1R,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 22211597
(6R)-2-methyl-6-[(1S,6S,8S,11S,12S,15R,16R)-6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptan-3-one
CID 70958500
12,16-dimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 565570

Frequently Asked Questions

What is the IUPAC name of [12,16-dimethyl-15-(5-propan-2-ylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?
The IUPAC name of [12,16-dimethyl-15-(5-propan-2-ylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate (CID 163054929) is [12,16-dimethyl-15-(5-propan-2-ylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate.
What is the SMILES notation for [12,16-dimethyl-15-(5-propan-2-ylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?
The canonical SMILES for [12,16-dimethyl-15-(5-propan-2-ylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate is CC=C(CCC(C)C1CCC2(C)C3CCC4CC(OC(C)=O)CCC45CC35CCC12C)C(C)C.
What is the InChIKey of [12,16-dimethyl-15-(5-propan-2-ylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?
The InChIKey is XVILSWWFEKHQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52O2/c1-8-24(21(2)3)10-9-22(4)27-14-15-30(7)28-12-11-25-19-26(34-23(5)33)13-16-31(25)20-32(28,31)18-17-29(27,30)6/h8,21-22,25-28H,9-20H2,1-7H3.
What are the key properties of [12,16-dimethyl-15-(5-propan-2-ylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?
[12,16-dimethyl-15-(5-propan-2-ylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate has a molecular weight of 468.77 g/mol, XLogP of 8.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [12,16-dimethyl-15-(5-propan-2-ylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate is sourced from PubChem (CID 163054929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).