(3Z,9S,11S)-11-hydroxy-7-[(E)-1-hydroxy-3-(3-methylcyclohexyl)prop-2-enyl]-9,10,15-trimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one

C33H52O5 — CID 89241267

IUPAC(3Z,9S,11S)-11-hydroxy-7-[(E)-1-hydroxy-3-(3-methylcyclohexyl)prop-2-enyl]-9,10,15-trimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one
SMILESC=C1CC(C)CC2CC=CC(C/C=C\C(=O)OC(C(O)/C=C/C3CCCC(C)C3)C[C@H](C)C(C)[C@@H](O)C1)O2
InChIInChI=1S/C33H52O5/c1-22-9-6-10-27(18-22)15-16-30(34)32-21-25(4)26(5)31(35)20-24(3)17-23(2)19-29-13-7-11-28(37-29)12-8-14-33(36)38-32/h7-8,11,14-16,22-23,25-32,34-35H,3,6,9-10,12-13,17-21H2,1-2,4-5H3/b14-8-,16-15+/t22?,23?,25-,26?,27?,28?,29?,30?,31-,32?/m0/s1
InChIKeyRJIBELMEXMTVBI-QXYGVBJCSA-N
MW528.77 g/mol
LogP6.70
Rot. Bonds3

About (3Z,9S,11S)-11-hydroxy-7-[(E)-1-hydroxy-3-(3-methylcyclohexyl)prop-2-enyl]-9,10,15-trimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one

(3Z,9S,11S)-11-hydroxy-7-[(E)-1-hydroxy-3-(3-methylcyclohexyl)prop-2-enyl]-9,10,15-trimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one (PubChem CID 89241267) has the molecular formula C33H52O5 and a molecular weight of 528.77 g/mol. Its IUPAC name is (3Z,9S,11S)-11-hydroxy-7-[(E)-1-hydroxy-3-(3-methylcyclohexyl)prop-2-enyl]-9,10,15-trimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one.

Molecular Properties

Compound Name(3Z,9S,11S)-11-hydroxy-7-[(E)-1-hydroxy-3-(3-methylcyclohexyl)prop-2-enyl]-9,10,15-trimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one
PubChem CID89241267
Molecular FormulaC33H52O5
Molecular Weight528.77 g/mol
Exact Mass528.38
IUPAC Name(3Z,9S,11S)-11-hydroxy-7-[(E)-1-hydroxy-3-(3-methylcyclohexyl)prop-2-enyl]-9,10,15-trimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one
SMILESC=C1CC(C)CC2CC=CC(C/C=C\C(=O)OC(C(O)/C=C/C3CCCC(C)C3)C[C@H](C)C(C)[C@@H](O)C1)O2
InChIInChI=1S/C33H52O5/c1-22-9-6-10-27(18-22)15-16-30(34)32-21-25(4)26(5)31(35)20-24(3)17-23(2)19-29-13-7-11-28(37-29)12-8-14-33(36)38-32/h7-8,11,14-16,22-23,25-32,34-35H,3,6,9-10,12-13,17-21H2,1-2,4-5H3/b14-8-,16-15+/t22?,23?,25-,26?,27?,28?,29?,30?,31-,32?/m0/s1
InChIKeyRJIBELMEXMTVBI-QXYGVBJCSA-N
XLogP6.70
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.77
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3Z,9S,11S)-11-hydroxy-7-[(E)-1-hydroxy-3-(3-methylcyclohexyl)prop-2-enyl]-9,10,15-trimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z,9S,11S)-11-hydroxy-7-[(E)-1-hydroxy-3-(3-methylcyclohexyl)prop-2-enyl]-9,10,15-trimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one?
The IUPAC name of (3Z,9S,11S)-11-hydroxy-7-[(E)-1-hydroxy-3-(3-methylcyclohexyl)prop-2-enyl]-9,10,15-trimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one (CID 89241267) is (3Z,9S,11S)-11-hydroxy-7-[(E)-1-hydroxy-3-(3-methylcyclohexyl)prop-2-enyl]-9,10,15-trimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one.
What is the SMILES notation for (3Z,9S,11S)-11-hydroxy-7-[(E)-1-hydroxy-3-(3-methylcyclohexyl)prop-2-enyl]-9,10,15-trimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one?
The canonical SMILES for (3Z,9S,11S)-11-hydroxy-7-[(E)-1-hydroxy-3-(3-methylcyclohexyl)prop-2-enyl]-9,10,15-trimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one is C=C1CC(C)CC2CC=CC(C/C=C\C(=O)OC(C(O)/C=C/C3CCCC(C)C3)C[C@H](C)C(C)[C@@H](O)C1)O2.
What is the InChIKey of (3Z,9S,11S)-11-hydroxy-7-[(E)-1-hydroxy-3-(3-methylcyclohexyl)prop-2-enyl]-9,10,15-trimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one?
The InChIKey is RJIBELMEXMTVBI-QXYGVBJCSA-N. The full InChI is InChI=1S/C33H52O5/c1-22-9-6-10-27(18-22)15-16-30(34)32-21-25(4)26(5)31(35)20-24(3)17-23(2)19-29-13-7-11-28(37-29)12-8-14-33(36)38-32/h7-8,11,14-16,22-23,25-32,34-35H,3,6,9-10,12-13,17-21H2,1-2,4-5H3/b14-8-,16-15+/t22?,23?,25-,26?,27?,28?,29?,30?,31-,32?/m0/s1.
What are the key properties of (3Z,9S,11S)-11-hydroxy-7-[(E)-1-hydroxy-3-(3-methylcyclohexyl)prop-2-enyl]-9,10,15-trimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one?
(3Z,9S,11S)-11-hydroxy-7-[(E)-1-hydroxy-3-(3-methylcyclohexyl)prop-2-enyl]-9,10,15-trimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one has a molecular weight of 528.77 g/mol, XLogP of 6.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,9S,11S)-11-hydroxy-7-[(E)-1-hydroxy-3-(3-methylcyclohexyl)prop-2-enyl]-9,10,15-trimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one is sourced from PubChem (CID 89241267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).