(2S,8R,11S,12S,15R,16R)-2,7,7,12,16-pentamethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-1(18)-en-5-one

C30H48O3 — CID 163022078

IUPAC(2S,8R,11S,12S,15R,16R)-2,7,7,12,16-pentamethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-1(18)-en-5-one
SMILESCC(C)CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)OC(=O)CC[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C30H48O3/c1-19(2)17-21(31)18-20(3)22-11-15-30(8)24-9-10-25-27(4,5)33-26(32)13-14-28(25,6)23(24)12-16-29(22,30)7/h12,19-20,22,24-25H,9-11,13-18H2,1-8H3/t20-,22-,24-,25+,28-,29-,30+/m1/s1
InChIKeyOEOHDJQOOIVDBQ-CWIFRZCHSA-N
MW456.71 g/mol
LogP7.53
Rot. Bonds5

About (2S,8R,11S,12S,15R,16R)-2,7,7,12,16-pentamethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-1(18)-en-5-one

(2S,8R,11S,12S,15R,16R)-2,7,7,12,16-pentamethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-1(18)-en-5-one (PubChem CID 163022078) has the molecular formula C30H48O3 and a molecular weight of 456.71 g/mol. Its IUPAC name is (2S,8R,11S,12S,15R,16R)-2,7,7,12,16-pentamethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-1(18)-en-5-one.

Molecular Properties

Compound Name(2S,8R,11S,12S,15R,16R)-2,7,7,12,16-pentamethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-1(18)-en-5-one
PubChem CID163022078
Molecular FormulaC30H48O3
Molecular Weight456.71 g/mol
Exact Mass456.36
IUPAC Name(2S,8R,11S,12S,15R,16R)-2,7,7,12,16-pentamethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-1(18)-en-5-one
SMILESCC(C)CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)OC(=O)CC[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C30H48O3/c1-19(2)17-21(31)18-20(3)22-11-15-30(8)24-9-10-25-27(4,5)33-26(32)13-14-28(25,6)23(24)12-16-29(22,30)7/h12,19-20,22,24-25H,9-11,13-18H2,1-8H3/t20-,22-,24-,25+,28-,29-,30+/m1/s1
InChIKeyOEOHDJQOOIVDBQ-CWIFRZCHSA-N
XLogP7.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,8R,11S,12S,15R,16R)-2,7,7,12,16-pentamethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-1(18)-en-5-one with MolForge

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Related Compounds

4,4,10,13,14-pentamethyl-17-(6-methyl-4-oxoheptan-2-yl)-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 163023217
(5S,8R,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-5,6,6-trimethylhept-4-en-2-yl]-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 162936084
(E,4R,6R)-4-acetyloxy-2-methyl-6-[(5R,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
CID 134815552
(3S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162946202
(3S)-3-[(3R)-3-[(3S,5R,8S,10S,13R,14S,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-2,2-dimethyloxirane
CID 132570157
(3S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 157009909
[17-(5-hydroxy-5,6-dimethylhept-6-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 75306405
(1S,2R,6S,9S,10S,13R,14R)-1,6,10,14-tetramethyl-9-[(2S)-6-methyl-4-oxoheptan-2-yl]-17,20-dioxapentacyclo[14.2.2.02,14.05,13.06,10]icos-4-en-18-one
CID 102524488
[(1S,3R,7S,8R,11R,12S,15R)-7-(hydroxymethyl)-12,16-dimethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxo-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl hydrogen sulfate
CID 163187511
[(1S,3R,7S,8R,12S,15R,16R)-7-(hydroxymethyl)-12,16-dimethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxo-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl hydrogen sulfate
CID 11962113
(3S,6R)-6-[(3R,5R,8S,10S,13R,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol
CID 100927686
[(1S,3R,7S,8R,11R,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxo-7-(sulfooxymethyl)-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl acetate
CID 163067330

Frequently Asked Questions

What is the IUPAC name of (2S,8R,11S,12S,15R,16R)-2,7,7,12,16-pentamethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-1(18)-en-5-one?
The IUPAC name of (2S,8R,11S,12S,15R,16R)-2,7,7,12,16-pentamethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-1(18)-en-5-one (CID 163022078) is (2S,8R,11S,12S,15R,16R)-2,7,7,12,16-pentamethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-1(18)-en-5-one.
What is the SMILES notation for (2S,8R,11S,12S,15R,16R)-2,7,7,12,16-pentamethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-1(18)-en-5-one?
The canonical SMILES for (2S,8R,11S,12S,15R,16R)-2,7,7,12,16-pentamethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-1(18)-en-5-one is CC(C)CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)OC(=O)CC[C@]4(C)C3=CC[C@]12C.
What is the InChIKey of (2S,8R,11S,12S,15R,16R)-2,7,7,12,16-pentamethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-1(18)-en-5-one?
The InChIKey is OEOHDJQOOIVDBQ-CWIFRZCHSA-N. The full InChI is InChI=1S/C30H48O3/c1-19(2)17-21(31)18-20(3)22-11-15-30(8)24-9-10-25-27(4,5)33-26(32)13-14-28(25,6)23(24)12-16-29(22,30)7/h12,19-20,22,24-25H,9-11,13-18H2,1-8H3/t20-,22-,24-,25+,28-,29-,30+/m1/s1.
What are the key properties of (2S,8R,11S,12S,15R,16R)-2,7,7,12,16-pentamethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-1(18)-en-5-one?
(2S,8R,11S,12S,15R,16R)-2,7,7,12,16-pentamethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-1(18)-en-5-one has a molecular weight of 456.71 g/mol, XLogP of 7.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8R,11S,12S,15R,16R)-2,7,7,12,16-pentamethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-1(18)-en-5-one is sourced from PubChem (CID 163022078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).