(1S,2R,5S,6S,7R,9R,11R,14R,15S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-5-methoxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-12(16)-en-3-one

C29H40O7 — CID 16680628

IUPAC(1S,2R,5S,6S,7R,9R,11R,14R,15S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-5-methoxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-12(16)-en-3-one
SMILESCO[C@H]1CC(=O)[C@]2(C)[C@H]3CCC4=C(C[C@@H](O)[C@@]4(C)[C@H](C)[C@H]4CC(C)=C(C)C(=O)O4)[C@@H]3C[C@H]3O[C@]32[C@H]1O
InChIInChI=1S/C29H40O7/c1-13-9-20(35-26(33)14(13)2)15(3)27(4)18-7-8-19-17(16(18)10-22(27)30)11-24-29(36-24)25(32)21(34-6)12-23(31)28(19,29)5/h15,17,19-22,24-25,30,32H,7-12H2,1-6H3/t15-,17+,19+,20-,21+,22-,24-,25+,27+,28+,29+/m1/s1
InChIKeyWRODZBLWLIGDPA-QVCWPYHLSA-N
MW500.63 g/mol
LogP3.26
Rot. Bonds3

About (1S,2R,5S,6S,7R,9R,11R,14R,15S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-5-methoxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-12(16)-en-3-one

(1S,2R,5S,6S,7R,9R,11R,14R,15S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-5-methoxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-12(16)-en-3-one (PubChem CID 16680628) has the molecular formula C29H40O7 and a molecular weight of 500.63 g/mol. Its IUPAC name is (1S,2R,5S,6S,7R,9R,11R,14R,15S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-5-methoxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-12(16)-en-3-one.

Molecular Properties

Compound Name(1S,2R,5S,6S,7R,9R,11R,14R,15S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-5-methoxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-12(16)-en-3-one
PubChem CID16680628
Molecular FormulaC29H40O7
Molecular Weight500.63 g/mol
Exact Mass500.28
IUPAC Name(1S,2R,5S,6S,7R,9R,11R,14R,15S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-5-methoxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-12(16)-en-3-one
SMILESCO[C@H]1CC(=O)[C@]2(C)[C@H]3CCC4=C(C[C@@H](O)[C@@]4(C)[C@H](C)[C@H]4CC(C)=C(C)C(=O)O4)[C@@H]3C[C@H]3O[C@]32[C@H]1O
InChIInChI=1S/C29H40O7/c1-13-9-20(35-26(33)14(13)2)15(3)27(4)18-7-8-19-17(16(18)10-22(27)30)11-24-29(36-24)25(32)21(34-6)12-23(31)28(19,29)5/h15,17,19-22,24-25,30,32H,7-12H2,1-6H3/t15-,17+,19+,20-,21+,22-,24-,25+,27+,28+,29+/m1/s1
InChIKeyWRODZBLWLIGDPA-QVCWPYHLSA-N
XLogP3.26
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,5S,6S,7R,9R,11R,14R,15S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-5-methoxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-12(16)-en-3-one with MolForge

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Related Compounds

(1S,2R,5S,6S,7R,9R,11R,14R,15S)-5-butoxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-12(16)-en-3-one
CID 16680629
15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6,14-dihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,12(16)-dien-3-one
CID 73306373
(1S,2R,5S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
CID 15280784
15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-6-hydroxy-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
CID 73306783
(1S,2R,5S,6S,7R,9R,11S,12S,15R,16S,18S)-6,18-dihydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
CID 56926116
[6-hydroxy-15-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-14-yl] acetate
CID 163089969
(1S,2R,5S,6S,7S,9S,11R,12R,14S,16R,17R)-5,6-dihydroxy-16-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-8,13-dioxahexacyclo[9.8.0.02,7.07,9.012,14.012,17]nonadecan-3-one
CID 15250946
[(2R)-2-[(1S)-1-[(1S,2R,5S,6S,7R,9R,11S,12S,15R,16S)-5,6-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate
CID 66572352
15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-6-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
CID 73324179
(2R,5S,6S,7R,9R,16S)-5,6-dihydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
CID 11409195
(1S,2R,6S,7R,9R,11R,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
CID 162938497
2-[(1S)-1-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 102516399

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6S,7R,9R,11R,14R,15S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-5-methoxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-12(16)-en-3-one?
The IUPAC name of (1S,2R,5S,6S,7R,9R,11R,14R,15S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-5-methoxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-12(16)-en-3-one (CID 16680628) is (1S,2R,5S,6S,7R,9R,11R,14R,15S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-5-methoxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-12(16)-en-3-one.
What is the SMILES notation for (1S,2R,5S,6S,7R,9R,11R,14R,15S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-5-methoxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-12(16)-en-3-one?
The canonical SMILES for (1S,2R,5S,6S,7R,9R,11R,14R,15S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-5-methoxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-12(16)-en-3-one is CO[C@H]1CC(=O)[C@]2(C)[C@H]3CCC4=C(C[C@@H](O)[C@@]4(C)[C@H](C)[C@H]4CC(C)=C(C)C(=O)O4)[C@@H]3C[C@H]3O[C@]32[C@H]1O.
What is the InChIKey of (1S,2R,5S,6S,7R,9R,11R,14R,15S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-5-methoxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-12(16)-en-3-one?
The InChIKey is WRODZBLWLIGDPA-QVCWPYHLSA-N. The full InChI is InChI=1S/C29H40O7/c1-13-9-20(35-26(33)14(13)2)15(3)27(4)18-7-8-19-17(16(18)10-22(27)30)11-24-29(36-24)25(32)21(34-6)12-23(31)28(19,29)5/h15,17,19-22,24-25,30,32H,7-12H2,1-6H3/t15-,17+,19+,20-,21+,22-,24-,25+,27+,28+,29+/m1/s1.
What are the key properties of (1S,2R,5S,6S,7R,9R,11R,14R,15S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-5-methoxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-12(16)-en-3-one?
(1S,2R,5S,6S,7R,9R,11R,14R,15S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-5-methoxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-12(16)-en-3-one has a molecular weight of 500.63 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6S,7R,9R,11R,14R,15S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-5-methoxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-12(16)-en-3-one is sourced from PubChem (CID 16680628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).