[(1S,2R,5S,6S,7R,9S,11S,12S,15R,16R)-6-acetyloxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate

C31H50O5 — CID 54577681

IUPAC[(1S,2R,5S,6S,7R,9S,11S,12S,15R,16R)-6-acetyloxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]4[C@@H]3C[C@@H]3O[C@@]32[C@H]1OC(C)=O
InChIInChI=1S/C31H50O5/c1-18(2)9-8-10-19(3)23-11-12-24-22-17-27-31(36-27)28(35-21(5)33)26(34-20(4)32)14-16-30(31,7)25(22)13-15-29(23,24)6/h18-19,22-28H,8-17H2,1-7H3/t19-,22+,23-,24+,25+,26+,27+,28+,29-,30-,31-/m1/s1
InChIKeyNKGOCSUFGLWHEW-HYRKJANOSA-N
MW502.74 g/mol
LogP6.71
Rot. Bonds7

About [(1S,2R,5S,6S,7R,9S,11S,12S,15R,16R)-6-acetyloxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate

[(1S,2R,5S,6S,7R,9S,11S,12S,15R,16R)-6-acetyloxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate (PubChem CID 54577681) has the molecular formula C31H50O5 and a molecular weight of 502.74 g/mol. Its IUPAC name is [(1S,2R,5S,6S,7R,9S,11S,12S,15R,16R)-6-acetyloxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,5S,6S,7R,9S,11S,12S,15R,16R)-6-acetyloxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
PubChem CID54577681
Molecular FormulaC31H50O5
Molecular Weight502.74 g/mol
Exact Mass502.37
IUPAC Name[(1S,2R,5S,6S,7R,9S,11S,12S,15R,16R)-6-acetyloxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]4[C@@H]3C[C@@H]3O[C@@]32[C@H]1OC(C)=O
InChIInChI=1S/C31H50O5/c1-18(2)9-8-10-19(3)23-11-12-24-22-17-27-31(36-27)28(35-21(5)33)26(34-20(4)32)14-16-30(31,7)25(22)13-15-29(23,24)6/h18-19,22-28H,8-17H2,1-7H3/t19-,22+,23-,24+,25+,26+,27+,28+,29-,30-,31-/m1/s1
InChIKeyNKGOCSUFGLWHEW-HYRKJANOSA-N
XLogP6.71
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.74
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,2R,5S,6S,7R,9S,11S,12S,15R,16R)-6-acetyloxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate with MolForge

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Related Compounds

(1S,2R,5S,6R,7R,9R,11S,12S,15R,16R)-5-methoxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-6-ol
CID 134931154
[(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 10160744
[(2R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 54387349
[2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 541303
[(1S,2R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 10939191
[(1R,2R,5R,7R,9S,11R,12S,15S,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125032120
[(3S,4S,5S,6R,8S,9S,10R,13R,14S,17R)-4,5,6-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 54578329
[(3R,4S,5R)-4-acetyloxy-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-yl] acetate
CID 45044282
[(3S,5S,6S,8R,9R,10R,13S,14R,17S)-6-acetyloxy-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-yl] acetate
CID 124914346
[(3S,5S,6R,8S,9S,10R,13R,14S,17R)-6-acetyloxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99574650
(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 13247303
(1R,2R,5S,7R,9S,11R,12S,15S,16R)-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 11887712

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,6S,7R,9S,11S,12S,15R,16R)-6-acetyloxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate?
The IUPAC name of [(1S,2R,5S,6S,7R,9S,11S,12S,15R,16R)-6-acetyloxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate (CID 54577681) is [(1S,2R,5S,6S,7R,9S,11S,12S,15R,16R)-6-acetyloxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate.
What is the SMILES notation for [(1S,2R,5S,6S,7R,9S,11S,12S,15R,16R)-6-acetyloxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate?
The canonical SMILES for [(1S,2R,5S,6S,7R,9S,11S,12S,15R,16R)-6-acetyloxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]4[C@@H]3C[C@@H]3O[C@@]32[C@H]1OC(C)=O.
What is the InChIKey of [(1S,2R,5S,6S,7R,9S,11S,12S,15R,16R)-6-acetyloxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate?
The InChIKey is NKGOCSUFGLWHEW-HYRKJANOSA-N. The full InChI is InChI=1S/C31H50O5/c1-18(2)9-8-10-19(3)23-11-12-24-22-17-27-31(36-27)28(35-21(5)33)26(34-20(4)32)14-16-30(31,7)25(22)13-15-29(23,24)6/h18-19,22-28H,8-17H2,1-7H3/t19-,22+,23-,24+,25+,26+,27+,28+,29-,30-,31-/m1/s1.
What are the key properties of [(1S,2R,5S,6S,7R,9S,11S,12S,15R,16R)-6-acetyloxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate?
[(1S,2R,5S,6S,7R,9S,11S,12S,15R,16R)-6-acetyloxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate has a molecular weight of 502.74 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,6S,7R,9S,11S,12S,15R,16R)-6-acetyloxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate is sourced from PubChem (CID 54577681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).