(2S,5S,7S,11R,15R)-14-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,5,6,6,11,15-hexamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane;(2S,7R,11R,15R)-14-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-one

C61H100O5 — CID 160552835

IUPAC(2S,5S,7S,11R,15R)-14-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,5,6,6,11,15-hexamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane;(2S,7R,11R,15R)-14-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-one
SMILESCC(CCC1OC1(C)C)C1CC[C@@]2(C)C34CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)C3(CC[C@]12C)O4.CC(CCC1OC1(C)C)C1CC[C@@]2(C)C34CC[C@H]5C(C)(C)[C@@H](C)CC[C@]5(C)C3(CC[C@]12C)O4
InChIInChI=1S/C31H52O2.C30H48O3/c1-20(10-11-24-26(5,6)32-24)22-13-16-29(9)27(22,7)18-19-30-28(8)15-12-21(2)25(3,4)23(28)14-17-31(29,30)33-30;1-19(9-10-23-25(4,5)32-23)20-11-15-28(8)26(20,6)17-18-29-27(7)14-13-22(31)24(2,3)21(27)12-16-30(28,29)33-29/h20-24H,10-19H2,1-9H3;19-21,23H,9-18H2,1-8H3/t20?,21-,22?,23-,24?,27+,28-,29+,30?,31?;19?,20?,21-,23?,26+,27-,28+,29?,30?/m00/s1
InChIKeyQYHKENQFHYRYIM-ZNLPJWCBSA-N
MW913.47 g/mol
LogP15.29
Rot. Bonds8

About (2S,5S,7S,11R,15R)-14-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,5,6,6,11,15-hexamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane;(2S,7R,11R,15R)-14-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-one

(2S,5S,7S,11R,15R)-14-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,5,6,6,11,15-hexamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane;(2S,7R,11R,15R)-14-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-one (PubChem CID 160552835) has the molecular formula C61H100O5 and a molecular weight of 913.47 g/mol. Its IUPAC name is (2S,5S,7S,11R,15R)-14-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,5,6,6,11,15-hexamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane;(2S,7R,11R,15R)-14-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-one.

Molecular Properties

Compound Name(2S,5S,7S,11R,15R)-14-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,5,6,6,11,15-hexamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane;(2S,7R,11R,15R)-14-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-one
PubChem CID160552835
Molecular FormulaC61H100O5
Molecular Weight913.47 g/mol
Exact Mass912.76
IUPAC Name(2S,5S,7S,11R,15R)-14-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,5,6,6,11,15-hexamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane;(2S,7R,11R,15R)-14-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-one
SMILESCC(CCC1OC1(C)C)C1CC[C@@]2(C)C34CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)C3(CC[C@]12C)O4.CC(CCC1OC1(C)C)C1CC[C@@]2(C)C34CC[C@H]5C(C)(C)[C@@H](C)CC[C@]5(C)C3(CC[C@]12C)O4
InChIInChI=1S/C31H52O2.C30H48O3/c1-20(10-11-24-26(5,6)32-24)22-13-16-29(9)27(22,7)18-19-30-28(8)15-12-21(2)25(3,4)23(28)14-17-31(29,30)33-30;1-19(9-10-23-25(4,5)32-23)20-11-15-28(8)26(20,6)17-18-29-27(7)14-13-22(31)24(2,3)21(27)12-16-30(28,29)33-29/h20-24H,10-19H2,1-9H3;19-21,23H,9-18H2,1-8H3/t20?,21-,22?,23-,24?,27+,28-,29+,30?,31?;19?,20?,21-,23?,26+,27-,28+,29?,30?/m00/s1
InChIKeyQYHKENQFHYRYIM-ZNLPJWCBSA-N
XLogP15.29
TPSA67.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.47
LogP ≤ 515.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,5S,7S,11R,15R)-14-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,5,6,6,11,15-hexamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane;(2S,7R,11R,15R)-14-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,7S,11R,15R)-14-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,5,6,6,11,15-hexamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane;(2S,7R,11R,15R)-14-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-one?
The IUPAC name of (2S,5S,7S,11R,15R)-14-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,5,6,6,11,15-hexamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane;(2S,7R,11R,15R)-14-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-one (CID 160552835) is (2S,5S,7S,11R,15R)-14-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,5,6,6,11,15-hexamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane;(2S,7R,11R,15R)-14-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-one.
What is the SMILES notation for (2S,5S,7S,11R,15R)-14-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,5,6,6,11,15-hexamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane;(2S,7R,11R,15R)-14-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-one?
The canonical SMILES for (2S,5S,7S,11R,15R)-14-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,5,6,6,11,15-hexamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane;(2S,7R,11R,15R)-14-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-one is CC(CCC1OC1(C)C)C1CC[C@@]2(C)C34CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)C3(CC[C@]12C)O4.CC(CCC1OC1(C)C)C1CC[C@@]2(C)C34CC[C@H]5C(C)(C)[C@@H](C)CC[C@]5(C)C3(CC[C@]12C)O4.
What is the InChIKey of (2S,5S,7S,11R,15R)-14-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,5,6,6,11,15-hexamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane;(2S,7R,11R,15R)-14-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-one?
The InChIKey is QYHKENQFHYRYIM-ZNLPJWCBSA-N. The full InChI is InChI=1S/C31H52O2.C30H48O3/c1-20(10-11-24-26(5,6)32-24)22-13-16-29(9)27(22,7)18-19-30-28(8)15-12-21(2)25(3,4)23(28)14-17-31(29,30)33-30;1-19(9-10-23-25(4,5)32-23)20-11-15-28(8)26(20,6)17-18-29-27(7)14-13-22(31)24(2,3)21(27)12-16-30(28,29)33-29/h20-24H,10-19H2,1-9H3;19-21,23H,9-18H2,1-8H3/t20?,21-,22?,23-,24?,27+,28-,29+,30?,31?;19?,20?,21-,23?,26+,27-,28+,29?,30?/m00/s1.
What are the key properties of (2S,5S,7S,11R,15R)-14-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,5,6,6,11,15-hexamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane;(2S,7R,11R,15R)-14-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-one?
(2S,5S,7S,11R,15R)-14-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,5,6,6,11,15-hexamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane;(2S,7R,11R,15R)-14-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-one has a molecular weight of 913.47 g/mol, XLogP of 15.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,7S,11R,15R)-14-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,5,6,6,11,15-hexamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane;(2S,7R,11R,15R)-14-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-one is sourced from PubChem (CID 160552835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).