(1S,10R,11S,14R,15R,18S)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one

C27H40O3 — CID 42631681

IUPAC(1S,10R,11S,14R,15R,18S)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
SMILESC[C@H](CCC1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3C4OC4C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H40O3/c1-15(6-9-21-25(2,3)30-21)17-7-8-18-22-19(11-13-26(17,18)4)27(5)12-10-16(28)14-20(27)23-24(22)29-23/h14-15,17-19,21-24H,6-13H2,1-5H3/t15-,17-,18+,19+,21?,22+,23?,24?,26-,27-/m1/s1
InChIKeyXYBQWSXPTRUEKI-YPXCHBGHSA-N
MW412.61 g/mol
LogP5.72
Rot. Bonds4

About (1S,10R,11S,14R,15R,18S)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one

(1S,10R,11S,14R,15R,18S)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one (PubChem CID 42631681) has the molecular formula C27H40O3 and a molecular weight of 412.61 g/mol. Its IUPAC name is (1S,10R,11S,14R,15R,18S)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one.

Molecular Properties

Compound Name(1S,10R,11S,14R,15R,18S)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
PubChem CID42631681
Molecular FormulaC27H40O3
Molecular Weight412.61 g/mol
Exact Mass412.30
IUPAC Name(1S,10R,11S,14R,15R,18S)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
SMILESC[C@H](CCC1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3C4OC4C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H40O3/c1-15(6-9-21-25(2,3)30-21)17-7-8-18-22-19(11-13-26(17,18)4)27(5)12-10-16(28)14-20(27)23-24(22)29-23/h14-15,17-19,21-24H,6-13H2,1-5H3/t15-,17-,18+,19+,21?,22+,23?,24?,26-,27-/m1/s1
InChIKeyXYBQWSXPTRUEKI-YPXCHBGHSA-N
XLogP5.72
TPSA42.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,10R,11S,14R,15R,18S)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one with MolForge

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Related Compounds

(1S,2R,4S,10R,11S,14R,15R,18S)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
CID 87182145
(1S,10R,11S,14R,15R,18S)-15-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one;(1S,10R,11S,14R,15R,18S)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
CID 158458869
(2R,4S,10R,14R,15R)-10,14-dimethyl-15-[(2R)-pentan-2-yl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
CID 147067643
5-[(1S,2S,4R,10R,11S,14R,15R,18S)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]hexanenitrile
CID 175155306
(1S,15S)-18-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,19-dimethylpentacyclo[12.7.0.02,7.08,13.015,19]henicos-6-en-5-one
CID 143166242
2-[(1S,2S,4R,10R,11S,14R,15R,18S)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]propyl acetate
CID 175147387
ethyl (4R)-4-[(2S,4R,10R,14R,15R)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]pentanoate
CID 121358220
(6S,7S,8S,9S,10R,13R,14S,17R)-6-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-triphenylstannyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 15011084
(8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 138629148
7,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22620839
[(2S)-2-[(6S,7S,10R,13R,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] acetate
CID 139498105
(6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162994326

Frequently Asked Questions

What is the IUPAC name of (1S,10R,11S,14R,15R,18S)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one?
The IUPAC name of (1S,10R,11S,14R,15R,18S)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one (CID 42631681) is (1S,10R,11S,14R,15R,18S)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one.
What is the SMILES notation for (1S,10R,11S,14R,15R,18S)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one?
The canonical SMILES for (1S,10R,11S,14R,15R,18S)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one is C[C@H](CCC1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3C4OC4C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,10R,11S,14R,15R,18S)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one?
The InChIKey is XYBQWSXPTRUEKI-YPXCHBGHSA-N. The full InChI is InChI=1S/C27H40O3/c1-15(6-9-21-25(2,3)30-21)17-7-8-18-22-19(11-13-26(17,18)4)27(5)12-10-16(28)14-20(27)23-24(22)29-23/h14-15,17-19,21-24H,6-13H2,1-5H3/t15-,17-,18+,19+,21?,22+,23?,24?,26-,27-/m1/s1.
What are the key properties of (1S,10R,11S,14R,15R,18S)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one?
(1S,10R,11S,14R,15R,18S)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one has a molecular weight of 412.61 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R,11S,14R,15R,18S)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one is sourced from PubChem (CID 42631681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).