[(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

C29H48O3 — CID 52941540

IUPAC[(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
SMILESCC(=O)O[C@]12C[C@@H]3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]45)[C@@]3(C)C[C@H]1O2
InChIInChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)23-12-13-24-22-11-10-21-16-29(31-20(4)30)26(32-29)17-28(21,6)25(22)14-15-27(23,24)5/h18-19,21-26H,7-17H2,1-6H3/t19-,21+,22+,23-,24+,25+,26-,27-,28+,29+/m1/s1
InChIKeyWJIXKJVODIQPNM-FMSSLCCRSA-N
MW444.70 g/mol
LogP7.38
Rot. Bonds6

About [(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

[(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 (PubChem CID 52941540) has the molecular formula C29H48O3 and a molecular weight of 444.70 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID52941540
Molecular FormulaC29H48O3
Molecular Weight444.70 g/mol
Exact Mass444.36
IUPAC Name[(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
SMILESCC(=O)O[C@]12C[C@@H]3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]45)[C@@]3(C)C[C@H]1O2
InChIInChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)23-12-13-24-22-11-10-21-16-29(31-20(4)30)26(32-29)17-28(21,6)25(22)14-15-27(23,24)5/h18-19,21-26H,7-17H2,1-6H3/t19-,21+,22+,23-,24+,25+,26-,27-,28+,29+/m1/s1
InChIKeyWJIXKJVODIQPNM-FMSSLCCRSA-N
XLogP7.38
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(1S,2S,4S,5S,7S,9R,12R,13S,16R,17R)-5-chloro-2,17-dimethyl-16-[(2S)-6-methylheptan-2-yl]-6-oxo-7-pentacyclo[10.7.0.02,9.04,7.013,17]nonadecanyl] acetate
CID 99576086
[(2R,3S,5S,8R,9R,10S,13S,14R,17R)-2-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 125035313
(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
1-[(2R,5S,8S,9R,10S,13R,14R,17S)-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-3,2'-1,3-dioxolane]-2-yl]ethanone
CID 124914354
[(2R,5S,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 125028769
[(2S,5S,8S,9S,10R,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-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-yl] acetate
CID 22296699
[10,13-dimethyl-17-(6-methylheptan-2-yl)-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 540618
(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
(3S,5S)-3,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 154792784
(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
(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
CID 10795461
CID 10795461

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@]12C[C@@H]3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]45)[C@@]3(C)C[C@H]1O2.
What is the InChIKey of [(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?
The InChIKey is WJIXKJVODIQPNM-FMSSLCCRSA-N. The full InChI is InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)23-12-13-24-22-11-10-21-16-29(31-20(4)30)26(32-29)17-28(21,6)25(22)14-15-27(23,24)5/h18-19,21-26H,7-17H2,1-6H3/t19-,21+,22+,23-,24+,25+,26-,27-,28+,29+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 444.70 g/mol, XLogP of 7.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 52941540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).