(3R,4S,5S,6R,9R,11R,12R,13R,14R)-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-6-[(2S,3R,4S,6R)-3-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-12-prop-2-enoxy-oxacyclotetradecane-2,10-dione

C42H74O12 — CID 59073468

About (3R,4S,5S,6R,9R,11R,12R,13R,14R)-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-6-[(2S,3R,4S,6R)-3-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-12-prop-2-enoxy-oxacyclotetradecane-2,10-dione

(3R,4S,5S,6R,9R,11R,12R,13R,14R)-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-6-[(2S,3R,4S,6R)-3-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-12-prop-2-enoxy-oxacyclotetradecane-2,10-dione (PubChem CID 59073468) has the molecular formula C42H74O12 and a molecular weight of 771.04 g/mol. Its IUPAC name is (3R,4S,5S,6R,9R,11R,12R,13R,14R)-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-6-[(2S,3R,4S,6R)-3-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-12-prop-2-enoxy-oxacyclotetradecane-2,10-dione.

Molecular Properties

• Compound Name: (3R,4S,5S,6R,9R,11R,12R,13R,14R)-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-6-[(2S,3R,4S,6R)-3-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-12-prop-2-enoxy-oxacyclotetradecane-2,10-dione
• PubChem CID: 59073468
• Molecular Formula: C42H74O12
• Molecular Weight: 771.04 g/mol
• Exact Mass: 770.52
• IUPAC Name: (3R,4S,5S,6R,9R,11R,12R,13R,14R)-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-6-[(2S,3R,4S,6R)-3-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-12-prop-2-enoxy-oxacyclotetradecane-2,10-dione
• SMILES: C=CCO[C@@H]1[C@@H](C)C(=O)[C@H](C)CC(C)(C)[C@H](O[C@@H]2O[C@H](C)C[C@H](C)[C@H]2OC)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)O
• InChI: InChI=1S/C42H74O12/c1-17-19-49-36-26(6)32(43)24(4)21-40(10,11)35(54-39-33(46-14)23(3)20-25(5)50-39)27(7)34(28(8)38(44)52-30(18-2)42(36,13)45)53-31-22-41(12,48-16)37(47-15)29(9)51-31/h17,23-31,33-37,39,45H,1,18-22H2,2-16H3/t23-,24+,25+,26-,27-,28+,29-,30+,31-,33+,34-,35+,36+,37-,39-,41+,42+/m0/s1
• InChIKey: ZCYPNBJVXMVEDP-XMGWOODXSA-N
• XLogP: 6.29
• TPSA: 137.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.04
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,9R,11R,12R,13R,14R)-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-6-[(2S,3R,4S,6R)-3-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-12-prop-2-enoxy-oxacyclotetradecane-2,10-dione?

The IUPAC name of (3R,4S,5S,6R,9R,11R,12R,13R,14R)-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-6-[(2S,3R,4S,6R)-3-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-12-prop-2-enoxy-oxacyclotetradecane-2,10-dione (CID 59073468) is (3R,4S,5S,6R,9R,11R,12R,13R,14R)-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-6-[(2S,3R,4S,6R)-3-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-12-prop-2-enoxy-oxacyclotetradecane-2,10-dione.

What is the SMILES notation for (3R,4S,5S,6R,9R,11R,12R,13R,14R)-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-6-[(2S,3R,4S,6R)-3-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-12-prop-2-enoxy-oxacyclotetradecane-2,10-dione?

The canonical SMILES for (3R,4S,5S,6R,9R,11R,12R,13R,14R)-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-6-[(2S,3R,4S,6R)-3-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-12-prop-2-enoxy-oxacyclotetradecane-2,10-dione is C=CCO[C@@H]1[C@@H](C)C(=O)[C@H](C)CC(C)(C)[C@H](O[C@@H]2O[C@H](C)C[C@H](C)[C@H]2OC)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)O.

What is the InChIKey of (3R,4S,5S,6R,9R,11R,12R,13R,14R)-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-6-[(2S,3R,4S,6R)-3-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-12-prop-2-enoxy-oxacyclotetradecane-2,10-dione?

The InChIKey is ZCYPNBJVXMVEDP-XMGWOODXSA-N. The full InChI is InChI=1S/C42H74O12/c1-17-19-49-36-26(6)32(43)24(4)21-40(10,11)35(54-39-33(46-14)23(3)20-25(5)50-39)27(7)34(28(8)38(44)52-30(18-2)42(36,13)45)53-31-22-41(12,48-16)37(47-15)29(9)51-31/h17,23-31,33-37,39,45H,1,18-22H2,2-16H3/t23-,24+,25+,26-,27-,28+,29-,30+,31-,33+,34-,35+,36+,37-,39-,41+,42+/m0/s1.

What are the key properties of (3R,4S,5S,6R,9R,11R,12R,13R,14R)-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-6-[(2S,3R,4S,6R)-3-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-12-prop-2-enoxy-oxacyclotetradecane-2,10-dione?

(3R,4S,5S,6R,9R,11R,12R,13R,14R)-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-6-[(2S,3R,4S,6R)-3-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-12-prop-2-enoxy-oxacyclotetradecane-2,10-dione has a molecular weight of 771.04 g/mol, XLogP of 6.29, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R,9R,11R,12R,13R,14R)-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-6-[(2S,3R,4S,6R)-3-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-12-prop-2-enoxy-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 59073468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).