(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]-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one

C27H36O6 — CID 162855310

IUPAC(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]-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
SMILESCC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@@]56[C@H](C(=O)C=C[C@@H]6O)[C@H]4CC[C@]23C)C1
InChIInChI=1S/C27H36O6/c1-13-10-21(32-25(31)17(13)12-28)14(2)18-4-5-19-16-11-23-27(33-23)22(30)7-6-20(29)24(27)15(16)8-9-26(18,19)3/h6-7,14-16,18-19,21-24,28,30H,4-5,8-12H2,1-3H3/t14-,15-,16+,18+,19-,21+,22-,23+,24-,26+,27+/m0/s1
InChIKeyYFJCAQFGTTUCHB-MMFVGFDNSA-N
MW456.58 g/mol
LogP2.96
Rot. Bonds3

About (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]-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one

(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]-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one (PubChem CID 162855310) has the molecular formula C27H36O6 and a molecular weight of 456.58 g/mol. Its IUPAC name is (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]-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one.

Molecular Properties

Compound Name(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]-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
PubChem CID162855310
Molecular FormulaC27H36O6
Molecular Weight456.58 g/mol
Exact Mass456.25
IUPAC Name(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]-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
SMILESCC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@@]56[C@H](C(=O)C=C[C@@H]6O)[C@H]4CC[C@]23C)C1
InChIInChI=1S/C27H36O6/c1-13-10-21(32-25(31)17(13)12-28)14(2)18-4-5-19-16-11-23-27(33-23)22(30)7-6-20(29)24(27)15(16)8-9-26(18,19)3/h6-7,14-16,18-19,21-24,28,30H,4-5,8-12H2,1-3H3/t14-,15-,16+,18+,19-,21+,22-,23+,24-,26+,27+/m0/s1
InChIKeyYFJCAQFGTTUCHB-MMFVGFDNSA-N
XLogP2.96
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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]-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2R,6S,7R,9R,11R,12S,15S,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]octadec-4-en-3-one
CID 163048254
(2R,6R,7R,9R,16S)-6-hydroxy-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]octadec-4-en-3-one
CID 58443792
(1S,2R,6S,7R,9R,11S,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]octadec-4-en-3-one
CID 5287384
[(1S,5S,6S,7R,9R,11R,12S,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] hydrogen sulfate
CID 88949013
(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
(1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-4-pyrimidin-2-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 176969832
15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-2,6-dihydroxy-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 123624509
(2R,5S,6R,7R,9R,16S)-5-ethylsulfanyl-6-hydroxy-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 163322625
10-hydroxy-6-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3a,5a-dimethyl-3-oxo-3b,4,5,6,7,8,8a,8b,9,10-decahydroindeno[6,7-e]indene-10a-carbaldehyde
CID 77145342
(1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-4-pyrazin-2-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 176969780
2-[1-(1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
CID 72999858

Frequently Asked Questions

What is the IUPAC name of (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]-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one?
The IUPAC name of (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]-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one (CID 162855310) is (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]-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one.
What is the SMILES notation for (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]-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one?
The canonical SMILES for (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]-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one is CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@@]56[C@H](C(=O)C=C[C@@H]6O)[C@H]4CC[C@]23C)C1.
What is the InChIKey of (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]-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one?
The InChIKey is YFJCAQFGTTUCHB-MMFVGFDNSA-N. The full InChI is InChI=1S/C27H36O6/c1-13-10-21(32-25(31)17(13)12-28)14(2)18-4-5-19-16-11-23-27(33-23)22(30)7-6-20(29)24(27)15(16)8-9-26(18,19)3/h6-7,14-16,18-19,21-24,28,30H,4-5,8-12H2,1-3H3/t14-,15-,16+,18+,19-,21+,22-,23+,24-,26+,27+/m0/s1.
What are the key properties of (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]-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one?
(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]-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one has a molecular weight of 456.58 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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]-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one is sourced from PubChem (CID 162855310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).