(3R,4S,5R,6S,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6-prop-1-en-2-yl-oxacyclotetradecane-2,10-dione

C32H56O10 — CID 89243375

IUPAC(3R,4S,5R,6S,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6-prop-1-en-2-yl-oxacyclotetradecane-2,10-dione
SMILESC=C(C)[C@@H]1[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]1(C)O
InChIInChI=1S/C32H56O10/c1-13-22-32(11,38)27(34)19(6)25(33)17(4)14-30(9,37)24(16(2)3)18(5)26(20(7)29(36)41-22)42-23-15-31(10,39-12)28(35)21(8)40-23/h17-24,26-28,34-35,37-38H,2,13-15H2,1,3-12H3/t17-,18-,19+,20-,21+,22-,23+,24-,26+,27-,28+,30-,31-,32-/m1/s1
InChIKeyHHDNDILSZMAVSI-IDBHQZJMSA-N
MW600.79 g/mol
LogP3.17
Rot. Bonds5

About (3R,4S,5R,6S,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6-prop-1-en-2-yl-oxacyclotetradecane-2,10-dione

(3R,4S,5R,6S,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6-prop-1-en-2-yl-oxacyclotetradecane-2,10-dione (PubChem CID 89243375) has the molecular formula C32H56O10 and a molecular weight of 600.79 g/mol. Its IUPAC name is (3R,4S,5R,6S,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6-prop-1-en-2-yl-oxacyclotetradecane-2,10-dione.

Molecular Properties

Compound Name(3R,4S,5R,6S,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6-prop-1-en-2-yl-oxacyclotetradecane-2,10-dione
PubChem CID89243375
Molecular FormulaC32H56O10
Molecular Weight600.79 g/mol
Exact Mass600.39
IUPAC Name(3R,4S,5R,6S,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6-prop-1-en-2-yl-oxacyclotetradecane-2,10-dione
SMILESC=C(C)[C@@H]1[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]1(C)O
InChIInChI=1S/C32H56O10/c1-13-22-32(11,38)27(34)19(6)25(33)17(4)14-30(9,37)24(16(2)3)18(5)26(20(7)29(36)41-22)42-23-15-31(10,39-12)28(35)21(8)40-23/h17-24,26-28,34-35,37-38H,2,13-15H2,1,3-12H3/t17-,18-,19+,20-,21+,22-,23+,24-,26+,27-,28+,30-,31-,32-/m1/s1
InChIKeyHHDNDILSZMAVSI-IDBHQZJMSA-N
XLogP3.17
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.79
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3R,4S,5R,6S,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6-prop-1-en-2-yl-oxacyclotetradecane-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6S,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6-prop-1-en-2-yl-oxacyclotetradecane-2,10-dione?
The IUPAC name of (3R,4S,5R,6S,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6-prop-1-en-2-yl-oxacyclotetradecane-2,10-dione (CID 89243375) is (3R,4S,5R,6S,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6-prop-1-en-2-yl-oxacyclotetradecane-2,10-dione.
What is the SMILES notation for (3R,4S,5R,6S,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6-prop-1-en-2-yl-oxacyclotetradecane-2,10-dione?
The canonical SMILES for (3R,4S,5R,6S,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6-prop-1-en-2-yl-oxacyclotetradecane-2,10-dione is C=C(C)[C@@H]1[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]1(C)O.
What is the InChIKey of (3R,4S,5R,6S,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6-prop-1-en-2-yl-oxacyclotetradecane-2,10-dione?
The InChIKey is HHDNDILSZMAVSI-IDBHQZJMSA-N. The full InChI is InChI=1S/C32H56O10/c1-13-22-32(11,38)27(34)19(6)25(33)17(4)14-30(9,37)24(16(2)3)18(5)26(20(7)29(36)41-22)42-23-15-31(10,39-12)28(35)21(8)40-23/h17-24,26-28,34-35,37-38H,2,13-15H2,1,3-12H3/t17-,18-,19+,20-,21+,22-,23+,24-,26+,27-,28+,30-,31-,32-/m1/s1.
What are the key properties of (3R,4S,5R,6S,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6-prop-1-en-2-yl-oxacyclotetradecane-2,10-dione?
(3R,4S,5R,6S,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6-prop-1-en-2-yl-oxacyclotetradecane-2,10-dione has a molecular weight of 600.79 g/mol, XLogP of 3.17, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6S,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6-prop-1-en-2-yl-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 89243375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).