(4R,7R,8S,9E,11S,12S)-4,7-dihydroxy-12-[(2E,4E,6R,7S)-7-hydroxy-7-[(2S,3S)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8,11-trimethyl-1-oxacyclododec-9-en-2-one

C30H50O7 — CID 164965468

IUPAC(4R,7R,8S,9E,11S,12S)-4,7-dihydroxy-12-[(2E,4E,6R,7S)-7-hydroxy-7-[(2S,3S)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8,11-trimethyl-1-oxacyclododec-9-en-2-one
SMILESCC[C@H](OC)[C@@H](C)[C@@H]1O[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](C)/C=C/[C@@H]1C
InChIInChI=1S/C30H50O7/c1-9-24(35-8)22(6)28-29(37-28)26(33)18(2)11-10-12-19(3)27-20(4)13-14-21(5)30(7,34)16-15-23(31)17-25(32)36-27/h10-14,18,20-24,26-29,31,33-34H,9,15-17H2,1-8H3/b11-10+,14-13+,19-12+/t18-,20+,21+,22-,23-,24+,26+,27-,28+,29+,30-/m1/s1
InChIKeyJEUBSRJVGINOII-IOJSLYKBSA-N
MW522.72 g/mol
LogP4.35
Rot. Bonds9

About (4R,7R,8S,9E,11S,12S)-4,7-dihydroxy-12-[(2E,4E,6R,7S)-7-hydroxy-7-[(2S,3S)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8,11-trimethyl-1-oxacyclododec-9-en-2-one

(4R,7R,8S,9E,11S,12S)-4,7-dihydroxy-12-[(2E,4E,6R,7S)-7-hydroxy-7-[(2S,3S)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8,11-trimethyl-1-oxacyclododec-9-en-2-one (PubChem CID 164965468) has the molecular formula C30H50O7 and a molecular weight of 522.72 g/mol. Its IUPAC name is (4R,7R,8S,9E,11S,12S)-4,7-dihydroxy-12-[(2E,4E,6R,7S)-7-hydroxy-7-[(2S,3S)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8,11-trimethyl-1-oxacyclododec-9-en-2-one.

Molecular Properties

Compound Name(4R,7R,8S,9E,11S,12S)-4,7-dihydroxy-12-[(2E,4E,6R,7S)-7-hydroxy-7-[(2S,3S)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8,11-trimethyl-1-oxacyclododec-9-en-2-one
PubChem CID164965468
Molecular FormulaC30H50O7
Molecular Weight522.72 g/mol
Exact Mass522.36
IUPAC Name(4R,7R,8S,9E,11S,12S)-4,7-dihydroxy-12-[(2E,4E,6R,7S)-7-hydroxy-7-[(2S,3S)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8,11-trimethyl-1-oxacyclododec-9-en-2-one
SMILESCC[C@H](OC)[C@@H](C)[C@@H]1O[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](C)/C=C/[C@@H]1C
InChIInChI=1S/C30H50O7/c1-9-24(35-8)22(6)28-29(37-28)26(33)18(2)11-10-12-19(3)27-20(4)13-14-21(5)30(7,34)16-15-23(31)17-25(32)36-27/h10-14,18,20-24,26-29,31,33-34H,9,15-17H2,1-8H3/b11-10+,14-13+,19-12+/t18-,20+,21+,22-,23-,24+,26+,27-,28+,29+,30-/m1/s1
InChIKeyJEUBSRJVGINOII-IOJSLYKBSA-N
XLogP4.35
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.72
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,7R,8S,9E,11S,12S)-4,7-dihydroxy-12-[(2E,4E,6R,7S)-7-hydroxy-7-[(2S,3S)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8,11-trimethyl-1-oxacyclododec-9-en-2-one?
The IUPAC name of (4R,7R,8S,9E,11S,12S)-4,7-dihydroxy-12-[(2E,4E,6R,7S)-7-hydroxy-7-[(2S,3S)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8,11-trimethyl-1-oxacyclododec-9-en-2-one (CID 164965468) is (4R,7R,8S,9E,11S,12S)-4,7-dihydroxy-12-[(2E,4E,6R,7S)-7-hydroxy-7-[(2S,3S)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8,11-trimethyl-1-oxacyclododec-9-en-2-one.
What is the SMILES notation for (4R,7R,8S,9E,11S,12S)-4,7-dihydroxy-12-[(2E,4E,6R,7S)-7-hydroxy-7-[(2S,3S)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8,11-trimethyl-1-oxacyclododec-9-en-2-one?
The canonical SMILES for (4R,7R,8S,9E,11S,12S)-4,7-dihydroxy-12-[(2E,4E,6R,7S)-7-hydroxy-7-[(2S,3S)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8,11-trimethyl-1-oxacyclododec-9-en-2-one is CC[C@H](OC)[C@@H](C)[C@@H]1O[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](C)/C=C/[C@@H]1C.
What is the InChIKey of (4R,7R,8S,9E,11S,12S)-4,7-dihydroxy-12-[(2E,4E,6R,7S)-7-hydroxy-7-[(2S,3S)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8,11-trimethyl-1-oxacyclododec-9-en-2-one?
The InChIKey is JEUBSRJVGINOII-IOJSLYKBSA-N. The full InChI is InChI=1S/C30H50O7/c1-9-24(35-8)22(6)28-29(37-28)26(33)18(2)11-10-12-19(3)27-20(4)13-14-21(5)30(7,34)16-15-23(31)17-25(32)36-27/h10-14,18,20-24,26-29,31,33-34H,9,15-17H2,1-8H3/b11-10+,14-13+,19-12+/t18-,20+,21+,22-,23-,24+,26+,27-,28+,29+,30-/m1/s1.
What are the key properties of (4R,7R,8S,9E,11S,12S)-4,7-dihydroxy-12-[(2E,4E,6R,7S)-7-hydroxy-7-[(2S,3S)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8,11-trimethyl-1-oxacyclododec-9-en-2-one?
(4R,7R,8S,9E,11S,12S)-4,7-dihydroxy-12-[(2E,4E,6R,7S)-7-hydroxy-7-[(2S,3S)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8,11-trimethyl-1-oxacyclododec-9-en-2-one has a molecular weight of 522.72 g/mol, XLogP of 4.35, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R,8S,9E,11S,12S)-4,7-dihydroxy-12-[(2E,4E,6R,7S)-7-hydroxy-7-[(2S,3S)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8,11-trimethyl-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 164965468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).