[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S,7S)-7-hydroxy-7-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

C32H52O8 — CID 73350772

IUPAC[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S,7S)-7-hydroxy-7-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC[C@H](OC)[C@@H](C)[C@H]1C[C@@H]1[C@@H](O)[C@@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C
InChIInChI=1S/C32H52O8/c1-9-27(38-8)22(5)25-18-26(25)30(36)19(2)11-10-12-20(3)31-21(4)13-14-28(39-23(6)33)32(7,37)16-15-24(34)17-29(35)40-31/h10-14,19,21-22,24-28,30-31,34,36-37H,9,15-18H2,1-8H3/b11-10+,14-13+,20-12+/t19-,21-,22-,24+,25+,26-,27-,28-,30-,31+,32+/m0/s1
InChIKeyYFZBYVJCPIOXNW-QDSVKIJHSA-N
MW564.76 g/mol
LogP4.51
Rot. Bonds10

About [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S,7S)-7-hydroxy-7-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S,7S)-7-hydroxy-7-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 73350772) has the molecular formula C32H52O8 and a molecular weight of 564.76 g/mol. Its IUPAC name is [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S,7S)-7-hydroxy-7-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S,7S)-7-hydroxy-7-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID73350772
Molecular FormulaC32H52O8
Molecular Weight564.76 g/mol
Exact Mass564.37
IUPAC Name[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S,7S)-7-hydroxy-7-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC[C@H](OC)[C@@H](C)[C@H]1C[C@@H]1[C@@H](O)[C@@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C
InChIInChI=1S/C32H52O8/c1-9-27(38-8)22(5)25-18-26(25)30(36)19(2)11-10-12-20(3)31-21(4)13-14-28(39-23(6)33)32(7,37)16-15-24(34)17-29(35)40-31/h10-14,19,21-22,24-28,30-31,34,36-37H,9,15-18H2,1-8H3/b11-10+,14-13+,20-12+/t19-,21-,22-,24+,25+,26-,27-,28-,30-,31+,32+/m0/s1
InChIKeyYFZBYVJCPIOXNW-QDSVKIJHSA-N
XLogP4.51
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.76
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S,7S)-7-hydroxy-7-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S,7S)-7-hydroxy-7-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S,7S)-7-hydroxy-7-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 73350772) is [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S,7S)-7-hydroxy-7-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S,7S)-7-hydroxy-7-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S,7S)-7-hydroxy-7-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CC[C@H](OC)[C@@H](C)[C@H]1C[C@@H]1[C@@H](O)[C@@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C.
What is the InChIKey of [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S,7S)-7-hydroxy-7-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is YFZBYVJCPIOXNW-QDSVKIJHSA-N. The full InChI is InChI=1S/C32H52O8/c1-9-27(38-8)22(5)25-18-26(25)30(36)19(2)11-10-12-20(3)31-21(4)13-14-28(39-23(6)33)32(7,37)16-15-24(34)17-29(35)40-31/h10-14,19,21-22,24-28,30-31,34,36-37H,9,15-18H2,1-8H3/b11-10+,14-13+,20-12+/t19-,21-,22-,24+,25+,26-,27-,28-,30-,31+,32+/m0/s1.
What are the key properties of [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S,7S)-7-hydroxy-7-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S,7S)-7-hydroxy-7-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 564.76 g/mol, XLogP of 4.51, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S,7S)-7-hydroxy-7-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 73350772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).