(1S,2R,4R,6S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one

C27H44O2 — CID 10644705

IUPAC(1S,2R,4R,6S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4C[C@@H]5O[C@@H]5C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H44O2/c1-16(2)7-6-8-17(3)19-9-10-20-18-13-23(28)22-14-24-25(29-24)15-27(22,5)21(18)11-12-26(19,20)4/h16-22,24-25H,6-15H2,1-5H3/t17-,18+,19-,20+,21+,22?,24+,25-,26-,27-/m1/s1
InChIKeyDEGMOIUJNNXOFD-GQUCQUSCSA-N
MW400.65 g/mol
LogP6.66
Rot. Bonds5

About (1S,2R,4R,6S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one

(1S,2R,4R,6S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one (PubChem CID 10644705) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is (1S,2R,4R,6S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one.

Molecular Properties

Compound Name(1S,2R,4R,6S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one
PubChem CID10644705
Molecular FormulaC27H44O2
Molecular Weight400.65 g/mol
Exact Mass400.33
IUPAC Name(1S,2R,4R,6S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4C[C@@H]5O[C@@H]5C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H44O2/c1-16(2)7-6-8-17(3)19-9-10-20-18-13-23(28)22-14-24-25(29-24)15-27(22,5)21(18)11-12-26(19,20)4/h16-22,24-25H,6-15H2,1-5H3/t17-,18+,19-,20+,21+,22?,24+,25-,26-,27-/m1/s1
InChIKeyDEGMOIUJNNXOFD-GQUCQUSCSA-N
XLogP6.66
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,4R,6S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one with MolForge

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Related Compounds

(3S,10R,13R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 59244196
3-chloro-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 558099
(10R,13R)-3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 134877976
(3R,5S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 12526642
(3S,5S,8R,9R,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 11881059
(5S,10R,13S)-3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 16758021
(3R,5S,8S,9S,10R,13R,14R,17S)-3-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 124915891
10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 145097589
(5S,8S,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 125031078
(5S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 45044348
(3R,8S,9S,10R,13R,14S,17R)-3-azido-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 54358142
[(3S,5S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 134922434

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,6S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one?
The IUPAC name of (1S,2R,4R,6S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one (CID 10644705) is (1S,2R,4R,6S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one.
What is the SMILES notation for (1S,2R,4R,6S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one?
The canonical SMILES for (1S,2R,4R,6S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4C[C@@H]5O[C@@H]5C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,2R,4R,6S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one?
The InChIKey is DEGMOIUJNNXOFD-GQUCQUSCSA-N. The full InChI is InChI=1S/C27H44O2/c1-16(2)7-6-8-17(3)19-9-10-20-18-13-23(28)22-14-24-25(29-24)15-27(22,5)21(18)11-12-26(19,20)4/h16-22,24-25H,6-15H2,1-5H3/t17-,18+,19-,20+,21+,22?,24+,25-,26-,27-/m1/s1.
What are the key properties of (1S,2R,4R,6S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one?
(1S,2R,4R,6S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one has a molecular weight of 400.65 g/mol, XLogP of 6.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,6S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one is sourced from PubChem (CID 10644705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).