(3R,4S,5S,6R,7R,9R,12R,13S,14R)-14-but-3-enyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

C38H66O12 — CID 58618776

IUPAC(3R,4S,5S,6R,7R,9R,12R,13S,14R)-14-but-3-enyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
SMILESC=CCC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(C)C2O)[C@](C)(O)C[C@@H](C)C(=O)C(C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C38H66O12/c1-13-14-15-26-38(12,45)31(41)22(5)28(39)20(3)17-37(11,44)33(50-35-29(40)19(2)16-21(4)46-35)23(6)30(24(7)34(43)48-26)49-27-18-36(9,10)32(42)25(8)47-27/h13,19-27,29-33,35,40-42,44-45H,1,14-18H2,2-12H3/t19?,20-,21?,22?,23+,24-,25?,26-,27?,29?,30+,31-,32?,33-,35?,37-,38-/m1/s1
InChIKeyUGNFRPDHEFSJQG-AREKQDHVSA-N
MW714.93 g/mol
LogP3.67
Rot. Bonds7

About (3R,4S,5S,6R,7R,9R,12R,13S,14R)-14-but-3-enyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

(3R,4S,5S,6R,7R,9R,12R,13S,14R)-14-but-3-enyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (PubChem CID 58618776) has the molecular formula C38H66O12 and a molecular weight of 714.93 g/mol. Its IUPAC name is (3R,4S,5S,6R,7R,9R,12R,13S,14R)-14-but-3-enyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.

Molecular Properties

Compound Name(3R,4S,5S,6R,7R,9R,12R,13S,14R)-14-but-3-enyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
PubChem CID58618776
Molecular FormulaC38H66O12
Molecular Weight714.93 g/mol
Exact Mass714.46
IUPAC Name(3R,4S,5S,6R,7R,9R,12R,13S,14R)-14-but-3-enyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
SMILESC=CCC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(C)C2O)[C@](C)(O)C[C@@H](C)C(=O)C(C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C38H66O12/c1-13-14-15-26-38(12,45)31(41)22(5)28(39)20(3)17-37(11,44)33(50-35-29(40)19(2)16-21(4)46-35)23(6)30(24(7)34(43)48-26)49-27-18-36(9,10)32(42)25(8)47-27/h13,19-27,29-33,35,40-42,44-45H,1,14-18H2,2-12H3/t19?,20-,21?,22?,23+,24-,25?,26-,27?,29?,30+,31-,32?,33-,35?,37-,38-/m1/s1
InChIKeyUGNFRPDHEFSJQG-AREKQDHVSA-N
XLogP3.67
TPSA181.44 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.93
LogP ≤ 53.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3R,4S,5S,6R,7R,9R,12R,13S,14R)-14-but-3-enyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,7R,9R,12R,13S,14R)-14-but-3-enyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
The IUPAC name of (3R,4S,5S,6R,7R,9R,12R,13S,14R)-14-but-3-enyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (CID 58618776) is (3R,4S,5S,6R,7R,9R,12R,13S,14R)-14-but-3-enyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.
What is the SMILES notation for (3R,4S,5S,6R,7R,9R,12R,13S,14R)-14-but-3-enyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
The canonical SMILES for (3R,4S,5S,6R,7R,9R,12R,13S,14R)-14-but-3-enyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is C=CCC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(C)C2O)[C@](C)(O)C[C@@H](C)C(=O)C(C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of (3R,4S,5S,6R,7R,9R,12R,13S,14R)-14-but-3-enyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
The InChIKey is UGNFRPDHEFSJQG-AREKQDHVSA-N. The full InChI is InChI=1S/C38H66O12/c1-13-14-15-26-38(12,45)31(41)22(5)28(39)20(3)17-37(11,44)33(50-35-29(40)19(2)16-21(4)46-35)23(6)30(24(7)34(43)48-26)49-27-18-36(9,10)32(42)25(8)47-27/h13,19-27,29-33,35,40-42,44-45H,1,14-18H2,2-12H3/t19?,20-,21?,22?,23+,24-,25?,26-,27?,29?,30+,31-,32?,33-,35?,37-,38-/m1/s1.
What are the key properties of (3R,4S,5S,6R,7R,9R,12R,13S,14R)-14-but-3-enyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
(3R,4S,5S,6R,7R,9R,12R,13S,14R)-14-but-3-enyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione has a molecular weight of 714.93 g/mol, XLogP of 3.67, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R,7R,9R,12R,13S,14R)-14-but-3-enyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 58618776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).