(1R,3S,9S,11S,16R)-9-[(Z)-4-ethylhex-2-en-2-yl]-13-hydroxy-5-methoxy-3,6,11,14,14,18,18-heptamethyl-8,17,19-trioxabicyclo[14.3.0]nonadecane-7,15-dione

C32H56O7 — CID 58129550

IUPAC(1R,3S,9S,11S,16R)-9-[(Z)-4-ethylhex-2-en-2-yl]-13-hydroxy-5-methoxy-3,6,11,14,14,18,18-heptamethyl-8,17,19-trioxabicyclo[14.3.0]nonadecane-7,15-dione
SMILESCCC(/C=C(/C)[C@@H]1C[C@@H](C)CC(O)C(C)(C)C(=O)[C@@H]2OC(C)(C)O[C@@H]2C[C@@H](C)CC(OC)C(C)C(=O)O1)CC
InChIInChI=1S/C32H56O7/c1-12-23(13-2)18-21(5)24-14-20(4)17-27(33)31(7,8)29(34)28-26(38-32(9,10)39-28)16-19(3)15-25(36-11)22(6)30(35)37-24/h18-20,22-28,33H,12-17H2,1-11H3/b21-18-/t19-,20+,22?,24-,25?,26+,27?,28+/m0/s1
InChIKeyOHFHCXGNBVJPBY-WYGFTHAGSA-N
MW552.79 g/mol
LogP6.25
Rot. Bonds5

About (1R,3S,9S,11S,16R)-9-[(Z)-4-ethylhex-2-en-2-yl]-13-hydroxy-5-methoxy-3,6,11,14,14,18,18-heptamethyl-8,17,19-trioxabicyclo[14.3.0]nonadecane-7,15-dione

(1R,3S,9S,11S,16R)-9-[(Z)-4-ethylhex-2-en-2-yl]-13-hydroxy-5-methoxy-3,6,11,14,14,18,18-heptamethyl-8,17,19-trioxabicyclo[14.3.0]nonadecane-7,15-dione (PubChem CID 58129550) has the molecular formula C32H56O7 and a molecular weight of 552.79 g/mol. Its IUPAC name is (1R,3S,9S,11S,16R)-9-[(Z)-4-ethylhex-2-en-2-yl]-13-hydroxy-5-methoxy-3,6,11,14,14,18,18-heptamethyl-8,17,19-trioxabicyclo[14.3.0]nonadecane-7,15-dione.

Molecular Properties

Compound Name(1R,3S,9S,11S,16R)-9-[(Z)-4-ethylhex-2-en-2-yl]-13-hydroxy-5-methoxy-3,6,11,14,14,18,18-heptamethyl-8,17,19-trioxabicyclo[14.3.0]nonadecane-7,15-dione
PubChem CID58129550
Molecular FormulaC32H56O7
Molecular Weight552.79 g/mol
Exact Mass552.40
IUPAC Name(1R,3S,9S,11S,16R)-9-[(Z)-4-ethylhex-2-en-2-yl]-13-hydroxy-5-methoxy-3,6,11,14,14,18,18-heptamethyl-8,17,19-trioxabicyclo[14.3.0]nonadecane-7,15-dione
SMILESCCC(/C=C(/C)[C@@H]1C[C@@H](C)CC(O)C(C)(C)C(=O)[C@@H]2OC(C)(C)O[C@@H]2C[C@@H](C)CC(OC)C(C)C(=O)O1)CC
InChIInChI=1S/C32H56O7/c1-12-23(13-2)18-21(5)24-14-20(4)17-27(33)31(7,8)29(34)28-26(38-32(9,10)39-28)16-19(3)15-25(36-11)22(6)30(35)37-24/h18-20,22-28,33H,12-17H2,1-11H3/b21-18-/t19-,20+,22?,24-,25?,26+,27?,28+/m0/s1
InChIKeyOHFHCXGNBVJPBY-WYGFTHAGSA-N
XLogP6.25
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.79
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,3S,9S,11S,16R)-9-[(Z)-4-ethylhex-2-en-2-yl]-13-hydroxy-5-methoxy-3,6,11,14,14,18,18-heptamethyl-8,17,19-trioxabicyclo[14.3.0]nonadecane-7,15-dione 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 (1R,3S,9S,11S,16R)-9-[(Z)-4-ethylhex-2-en-2-yl]-13-hydroxy-5-methoxy-3,6,11,14,14,18,18-heptamethyl-8,17,19-trioxabicyclo[14.3.0]nonadecane-7,15-dione?
The IUPAC name of (1R,3S,9S,11S,16R)-9-[(Z)-4-ethylhex-2-en-2-yl]-13-hydroxy-5-methoxy-3,6,11,14,14,18,18-heptamethyl-8,17,19-trioxabicyclo[14.3.0]nonadecane-7,15-dione (CID 58129550) is (1R,3S,9S,11S,16R)-9-[(Z)-4-ethylhex-2-en-2-yl]-13-hydroxy-5-methoxy-3,6,11,14,14,18,18-heptamethyl-8,17,19-trioxabicyclo[14.3.0]nonadecane-7,15-dione.
What is the SMILES notation for (1R,3S,9S,11S,16R)-9-[(Z)-4-ethylhex-2-en-2-yl]-13-hydroxy-5-methoxy-3,6,11,14,14,18,18-heptamethyl-8,17,19-trioxabicyclo[14.3.0]nonadecane-7,15-dione?
The canonical SMILES for (1R,3S,9S,11S,16R)-9-[(Z)-4-ethylhex-2-en-2-yl]-13-hydroxy-5-methoxy-3,6,11,14,14,18,18-heptamethyl-8,17,19-trioxabicyclo[14.3.0]nonadecane-7,15-dione is CCC(/C=C(/C)[C@@H]1C[C@@H](C)CC(O)C(C)(C)C(=O)[C@@H]2OC(C)(C)O[C@@H]2C[C@@H](C)CC(OC)C(C)C(=O)O1)CC.
What is the InChIKey of (1R,3S,9S,11S,16R)-9-[(Z)-4-ethylhex-2-en-2-yl]-13-hydroxy-5-methoxy-3,6,11,14,14,18,18-heptamethyl-8,17,19-trioxabicyclo[14.3.0]nonadecane-7,15-dione?
The InChIKey is OHFHCXGNBVJPBY-WYGFTHAGSA-N. The full InChI is InChI=1S/C32H56O7/c1-12-23(13-2)18-21(5)24-14-20(4)17-27(33)31(7,8)29(34)28-26(38-32(9,10)39-28)16-19(3)15-25(36-11)22(6)30(35)37-24/h18-20,22-28,33H,12-17H2,1-11H3/b21-18-/t19-,20+,22?,24-,25?,26+,27?,28+/m0/s1.
What are the key properties of (1R,3S,9S,11S,16R)-9-[(Z)-4-ethylhex-2-en-2-yl]-13-hydroxy-5-methoxy-3,6,11,14,14,18,18-heptamethyl-8,17,19-trioxabicyclo[14.3.0]nonadecane-7,15-dione?
(1R,3S,9S,11S,16R)-9-[(Z)-4-ethylhex-2-en-2-yl]-13-hydroxy-5-methoxy-3,6,11,14,14,18,18-heptamethyl-8,17,19-trioxabicyclo[14.3.0]nonadecane-7,15-dione has a molecular weight of 552.79 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,9S,11S,16R)-9-[(Z)-4-ethylhex-2-en-2-yl]-13-hydroxy-5-methoxy-3,6,11,14,14,18,18-heptamethyl-8,17,19-trioxabicyclo[14.3.0]nonadecane-7,15-dione is sourced from PubChem (CID 58129550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).