(2R,5S,7R,9R,12R,15R,16R)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-en-10-one

C28H42O3 — CID 163014060

IUPAC(2R,5S,7R,9R,12R,15R,16R)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-en-10-one
SMILESCC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@]12O[C@H]2C3=O
InChIInChI=1S/C28H42O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27)25(31-28)24(23)30/h7-8,16-21,25,29H,9-15H2,1-6H3/t17-,18+,19-,20+,21-,25-,26+,27+,28-/m0/s1
InChIKeyFMMTXAYCCGIFHN-BXAMWMDHSA-N
MW426.64 g/mol
LogP5.87
Rot. Bonds4

About (2R,5S,7R,9R,12R,15R,16R)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-en-10-one

(2R,5S,7R,9R,12R,15R,16R)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-en-10-one (PubChem CID 163014060) has the molecular formula C28H42O3 and a molecular weight of 426.64 g/mol. Its IUPAC name is (2R,5S,7R,9R,12R,15R,16R)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-en-10-one.

Molecular Properties

Compound Name(2R,5S,7R,9R,12R,15R,16R)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-en-10-one
PubChem CID163014060
Molecular FormulaC28H42O3
Molecular Weight426.64 g/mol
Exact Mass426.31
IUPAC Name(2R,5S,7R,9R,12R,15R,16R)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-en-10-one
SMILESCC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@]12O[C@H]2C3=O
InChIInChI=1S/C28H42O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27)25(31-28)24(23)30/h7-8,16-21,25,29H,9-15H2,1-6H3/t17-,18+,19-,20+,21-,25-,26+,27+,28-/m0/s1
InChIKeyFMMTXAYCCGIFHN-BXAMWMDHSA-N
XLogP5.87
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.64
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,5S,7R,9R,12R,15R,16R)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-en-10-one with MolForge

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Related Compounds

(2R,5S,7R,9S,10S,12R,15R,16R)-15-[(E,2S,5S)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10-diol
CID 14841774
(3R,5R,10S,13R,14S,17S)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 125032042
15-(5,6-dimethylhept-3-en-2-yl)-2,16-dimethyl-8-oxahexacyclo[9.7.1.01,11.02,7.07,9.012,16]nonadecane-5,10-diol
CID 163108160
15-(5,6-dimethylhept-3-en-2-yl)-5,7,11-trihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-4-one
CID 163111592
(1S,3R,5R,7S,10R,11S,14R,15R,18R)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,7,11-trihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-4-one
CID 123621848
1-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene
CID 143488970
(3S,10S,13R,14R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91743901
(3S,5S,9R,10R,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5,9-trihydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
CID 11293725
[(1R,4R)-4-hydroxy-1-methyl-2-oxocyclohexyl] (2Z)-2-[(1R,3aR,7aR)-1-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-1,2,3,3a,6,7-hexahydroinden-4-ylidene]acetate
CID 24746264
[(10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 57373494
(2R,5S,7R,9S,10S,15R,16R)-15-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-ene-5,10-diol
CID 163029069
(1S,2R,5S,7R,9S,11S,12S,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 10549741

Frequently Asked Questions

What is the IUPAC name of (2R,5S,7R,9R,12R,15R,16R)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-en-10-one?
The IUPAC name of (2R,5S,7R,9R,12R,15R,16R)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-en-10-one (CID 163014060) is (2R,5S,7R,9R,12R,15R,16R)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-en-10-one.
What is the SMILES notation for (2R,5S,7R,9R,12R,15R,16R)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-en-10-one?
The canonical SMILES for (2R,5S,7R,9R,12R,15R,16R)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-en-10-one is CC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@]12O[C@H]2C3=O.
What is the InChIKey of (2R,5S,7R,9R,12R,15R,16R)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-en-10-one?
The InChIKey is FMMTXAYCCGIFHN-BXAMWMDHSA-N. The full InChI is InChI=1S/C28H42O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27)25(31-28)24(23)30/h7-8,16-21,25,29H,9-15H2,1-6H3/t17-,18+,19-,20+,21-,25-,26+,27+,28-/m0/s1.
What are the key properties of (2R,5S,7R,9R,12R,15R,16R)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-en-10-one?
(2R,5S,7R,9R,12R,15R,16R)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-en-10-one has a molecular weight of 426.64 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,7R,9R,12R,15R,16R)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-en-10-one is sourced from PubChem (CID 163014060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).