(3R,4S,5S,6R,7S,9S,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione

C41H72O10 — CID 58665228

IUPAC(3R,4S,5S,6R,7S,9S,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione
SMILESC=CCO[C@@]1(C)C[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@H]1OC1O[C@H](C)C[C@H](C)[C@H]1C
InChIInChI=1S/C41H72O10/c1-16-18-46-40(14)20-23(4)33(42)26(7)35(43)41(15,45)31(17-2)49-37(44)28(9)34(50-32-21-39(12,13)29(10)30(11)48-32)27(8)36(40)51-38-25(6)22(3)19-24(5)47-38/h16,22-32,34-36,38,43,45H,1,17-21H2,2-15H3/t22-,23-,24+,25+,26-,27-,28+,29-,30-,31+,32-,34-,35+,36+,38?,40-,41+/m0/s1
InChIKeyFFEQAAYXBIOVFL-GHQQUEAESA-N
MW725.02 g/mol
LogP6.87
Rot. Bonds8

About (3R,4S,5S,6R,7S,9S,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione

(3R,4S,5S,6R,7S,9S,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione (PubChem CID 58665228) has the molecular formula C41H72O10 and a molecular weight of 725.02 g/mol. Its IUPAC name is (3R,4S,5S,6R,7S,9S,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione.

Molecular Properties

Compound Name(3R,4S,5S,6R,7S,9S,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione
PubChem CID58665228
Molecular FormulaC41H72O10
Molecular Weight725.02 g/mol
Exact Mass724.51
IUPAC Name(3R,4S,5S,6R,7S,9S,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione
SMILESC=CCO[C@@]1(C)C[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@H]1OC1O[C@H](C)C[C@H](C)[C@H]1C
InChIInChI=1S/C41H72O10/c1-16-18-46-40(14)20-23(4)33(42)26(7)35(43)41(15,45)31(17-2)49-37(44)28(9)34(50-32-21-39(12,13)29(10)30(11)48-32)27(8)36(40)51-38-25(6)22(3)19-24(5)47-38/h16,22-32,34-36,38,43,45H,1,17-21H2,2-15H3/t22-,23-,24+,25+,26-,27-,28+,29-,30-,31+,32-,34-,35+,36+,38?,40-,41+/m0/s1
InChIKeyFFEQAAYXBIOVFL-GHQQUEAESA-N
XLogP6.87
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.02
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3R,4S,5S,6R,7S,9S,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,7S,9S,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione?
The IUPAC name of (3R,4S,5S,6R,7S,9S,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione (CID 58665228) is (3R,4S,5S,6R,7S,9S,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione.
What is the SMILES notation for (3R,4S,5S,6R,7S,9S,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione?
The canonical SMILES for (3R,4S,5S,6R,7S,9S,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione is C=CCO[C@@]1(C)C[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@H]1OC1O[C@H](C)C[C@H](C)[C@H]1C.
What is the InChIKey of (3R,4S,5S,6R,7S,9S,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione?
The InChIKey is FFEQAAYXBIOVFL-GHQQUEAESA-N. The full InChI is InChI=1S/C41H72O10/c1-16-18-46-40(14)20-23(4)33(42)26(7)35(43)41(15,45)31(17-2)49-37(44)28(9)34(50-32-21-39(12,13)29(10)30(11)48-32)27(8)36(40)51-38-25(6)22(3)19-24(5)47-38/h16,22-32,34-36,38,43,45H,1,17-21H2,2-15H3/t22-,23-,24+,25+,26-,27-,28+,29-,30-,31+,32-,34-,35+,36+,38?,40-,41+/m0/s1.
What are the key properties of (3R,4S,5S,6R,7S,9S,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione?
(3R,4S,5S,6R,7S,9S,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione has a molecular weight of 725.02 g/mol, XLogP of 6.87, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R,7S,9S,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 58665228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).