(1S,3S,7S,8S,10R,12S,15Z,18S)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,23-trioxatricyclo[16.4.1.08,10]tricos-15-en-14-one

C31H46O7 — CID 59026979

IUPAC(1S,3S,7S,8S,10R,12S,15Z,18S)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,23-trioxatricyclo[16.4.1.08,10]tricos-15-en-14-one
SMILESC=C1C[C@H](C)C[C@@H]2CCCC[C@@H](C/C=C/C(=O)O[C@H]([C@@H](O)/C=C/[C@@H]3CC(C)=CCO3)C[C@H]3O[C@H]3[C@@H](O)C1)O2
InChIInChI=1S/C31H46O7/c1-20-13-14-35-24(16-20)11-12-26(32)28-19-29-31(38-29)27(33)18-22(3)15-21(2)17-25-8-5-4-7-23(36-25)9-6-10-30(34)37-28/h6,10-13,21,23-29,31-33H,3-5,7-9,14-19H2,1-2H3/b10-6+,12-11+/t21-,23-,24+,25-,26-,27-,28-,29+,31-/m0/s1
InChIKeyDEFKDQQEOBXHCE-OVEZTTSHSA-N
MW530.70 g/mol
LogP4.72
Rot. Bonds3

About (1S,3S,7S,8S,10R,12S,15Z,18S)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,23-trioxatricyclo[16.4.1.08,10]tricos-15-en-14-one

(1S,3S,7S,8S,10R,12S,15Z,18S)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,23-trioxatricyclo[16.4.1.08,10]tricos-15-en-14-one (PubChem CID 59026979) has the molecular formula C31H46O7 and a molecular weight of 530.70 g/mol. Its IUPAC name is (1S,3S,7S,8S,10R,12S,15Z,18S)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,23-trioxatricyclo[16.4.1.08,10]tricos-15-en-14-one.

Molecular Properties

Compound Name(1S,3S,7S,8S,10R,12S,15Z,18S)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,23-trioxatricyclo[16.4.1.08,10]tricos-15-en-14-one
PubChem CID59026979
Molecular FormulaC31H46O7
Molecular Weight530.70 g/mol
Exact Mass530.32
IUPAC Name(1S,3S,7S,8S,10R,12S,15Z,18S)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,23-trioxatricyclo[16.4.1.08,10]tricos-15-en-14-one
SMILESC=C1C[C@H](C)C[C@@H]2CCCC[C@@H](C/C=C/C(=O)O[C@H]([C@@H](O)/C=C/[C@@H]3CC(C)=CCO3)C[C@H]3O[C@H]3[C@@H](O)C1)O2
InChIInChI=1S/C31H46O7/c1-20-13-14-35-24(16-20)11-12-26(32)28-19-29-31(38-29)27(33)18-22(3)15-21(2)17-25-8-5-4-7-23(36-25)9-6-10-30(34)37-28/h6,10-13,21,23-29,31-33H,3-5,7-9,14-19H2,1-2H3/b10-6+,12-11+/t21-,23-,24+,25-,26-,27-,28-,29+,31-/m0/s1
InChIKeyDEFKDQQEOBXHCE-OVEZTTSHSA-N
XLogP4.72
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.70
LogP ≤ 54.72
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,3S,7S,8S,10R,12S,15Z,18S)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,23-trioxatricyclo[16.4.1.08,10]tricos-15-en-14-one with MolForge

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(1R,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
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Frequently Asked Questions

What is the IUPAC name of (1S,3S,7S,8S,10R,12S,15Z,18S)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,23-trioxatricyclo[16.4.1.08,10]tricos-15-en-14-one?
The IUPAC name of (1S,3S,7S,8S,10R,12S,15Z,18S)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,23-trioxatricyclo[16.4.1.08,10]tricos-15-en-14-one (CID 59026979) is (1S,3S,7S,8S,10R,12S,15Z,18S)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,23-trioxatricyclo[16.4.1.08,10]tricos-15-en-14-one.
What is the SMILES notation for (1S,3S,7S,8S,10R,12S,15Z,18S)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,23-trioxatricyclo[16.4.1.08,10]tricos-15-en-14-one?
The canonical SMILES for (1S,3S,7S,8S,10R,12S,15Z,18S)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,23-trioxatricyclo[16.4.1.08,10]tricos-15-en-14-one is C=C1C[C@H](C)C[C@@H]2CCCC[C@@H](C/C=C/C(=O)O[C@H]([C@@H](O)/C=C/[C@@H]3CC(C)=CCO3)C[C@H]3O[C@H]3[C@@H](O)C1)O2.
What is the InChIKey of (1S,3S,7S,8S,10R,12S,15Z,18S)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,23-trioxatricyclo[16.4.1.08,10]tricos-15-en-14-one?
The InChIKey is DEFKDQQEOBXHCE-OVEZTTSHSA-N. The full InChI is InChI=1S/C31H46O7/c1-20-13-14-35-24(16-20)11-12-26(32)28-19-29-31(38-29)27(33)18-22(3)15-21(2)17-25-8-5-4-7-23(36-25)9-6-10-30(34)37-28/h6,10-13,21,23-29,31-33H,3-5,7-9,14-19H2,1-2H3/b10-6+,12-11+/t21-,23-,24+,25-,26-,27-,28-,29+,31-/m0/s1.
What are the key properties of (1S,3S,7S,8S,10R,12S,15Z,18S)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,23-trioxatricyclo[16.4.1.08,10]tricos-15-en-14-one?
(1S,3S,7S,8S,10R,12S,15Z,18S)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,23-trioxatricyclo[16.4.1.08,10]tricos-15-en-14-one has a molecular weight of 530.70 g/mol, XLogP of 4.72, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,7S,8S,10R,12S,15Z,18S)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,23-trioxatricyclo[16.4.1.08,10]tricos-15-en-14-one is sourced from PubChem (CID 59026979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).