(1S,2S,7S,9R,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-3-ol

C27H46O2 — CID 87355111

IUPAC(1S,2S,7S,9R,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-3-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]45CCCC(O)[C@]5(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H46O2/c1-17(2)8-6-9-18(3)20-11-12-21-19-16-24-27(29-24)14-7-10-23(28)26(27,5)22(19)13-15-25(20,21)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20-,21+,22+,23?,24-,25-,26+,27-/m1/s1
InChIKeyBJDLGOGOCSIZEG-XREMAHQCSA-N
MW402.66 g/mol
LogP6.60
Rot. Bonds5

About (1S,2S,7S,9R,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-3-ol

(1S,2S,7S,9R,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-3-ol (PubChem CID 87355111) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is (1S,2S,7S,9R,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-3-ol.

Molecular Properties

Compound Name(1S,2S,7S,9R,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-3-ol
PubChem CID87355111
Molecular FormulaC27H46O2
Molecular Weight402.66 g/mol
Exact Mass402.35
IUPAC Name(1S,2S,7S,9R,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-3-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]45CCCC(O)[C@]5(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H46O2/c1-17(2)8-6-9-18(3)20-11-12-21-19-16-24-27(29-24)14-7-10-23(28)26(27,5)22(19)13-15-25(20,21)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20-,21+,22+,23?,24-,25-,26+,27-/m1/s1
InChIKeyBJDLGOGOCSIZEG-XREMAHQCSA-N
XLogP6.60
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,7S,9R,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-3-ol with MolForge

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Related Compounds

(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
(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
(1S,2R,5S,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-ol
CID 6453234
(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-ol;piperidine
CID 131715040
(1S,2R,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-5-methylsulfanyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane
CID 170426806
(1S,2R,5R,7R,9S,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]octadecane
CID 99600503
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-ol
CID 543630
[(5S,7S,9R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl]oxy-trimethylsilane
CID 91747705
(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
[(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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,7S,9R,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-3-ol?
The IUPAC name of (1S,2S,7S,9R,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-3-ol (CID 87355111) is (1S,2S,7S,9R,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-3-ol.
What is the SMILES notation for (1S,2S,7S,9R,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-3-ol?
The canonical SMILES for (1S,2S,7S,9R,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-3-ol is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]45CCCC(O)[C@]5(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,2S,7S,9R,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-3-ol?
The InChIKey is BJDLGOGOCSIZEG-XREMAHQCSA-N. The full InChI is InChI=1S/C27H46O2/c1-17(2)8-6-9-18(3)20-11-12-21-19-16-24-27(29-24)14-7-10-23(28)26(27,5)22(19)13-15-25(20,21)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20-,21+,22+,23?,24-,25-,26+,27-/m1/s1.
What are the key properties of (1S,2S,7S,9R,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-3-ol?
(1S,2S,7S,9R,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-3-ol has a molecular weight of 402.66 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7S,9R,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-3-ol is sourced from PubChem (CID 87355111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).