(4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-7-(2,2-dimethoxyethyl)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5,6-trimethyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-4-prop-2-enoxy-1-oxacyclohexadeca-11,13-diene-2,10-dione

C47H81NO12 — CID 59118569

IUPAC(4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-7-(2,2-dimethoxyethyl)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5,6-trimethyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-4-prop-2-enoxy-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESC=CCO[C@@H]1CC(=O)O[C@H](CC)[C@@H](CO[C@@H]2O[C@H](C)[C@@H](C)[C@@H](OC)[C@H]2OC)/C=C(C)/C=C/C(=O)[C@H](C)C[C@H](CC(OC)OC)[C@H](O[C@@H]2O[C@H](C)[C@@H](C)[C@H](N(C)C)[C@H]2C)[C@H]1C
InChIInChI=1S/C47H81NO12/c1-17-21-55-39-25-40(50)59-38(18-2)36(26-56-47-45(54-16)44(53-15)30(6)34(10)58-47)22-27(3)19-20-37(49)28(4)23-35(24-41(51-13)52-14)43(31(39)7)60-46-32(8)42(48(11)12)29(5)33(9)57-46/h17,19-20,22,28-36,38-39,41-47H,1,18,21,23-26H2,2-16H3/b20-19+,27-22+/t28-,29-,30-,31+,32-,33-,34-,35-,36-,38-,39-,42+,43-,44-,45-,46+,47-/m1/s1
InChIKeyNWPIVYZMODNOPI-RQMZOFHJSA-N
MW852.16 g/mol
LogP7.02
Rot. Bonds16

About (4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-7-(2,2-dimethoxyethyl)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5,6-trimethyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-4-prop-2-enoxy-1-oxacyclohexadeca-11,13-diene-2,10-dione

(4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-7-(2,2-dimethoxyethyl)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5,6-trimethyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-4-prop-2-enoxy-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 59118569) has the molecular formula C47H81NO12 and a molecular weight of 852.16 g/mol. Its IUPAC name is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-7-(2,2-dimethoxyethyl)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5,6-trimethyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-4-prop-2-enoxy-1-oxacyclohexadeca-11,13-diene-2,10-dione.

Molecular Properties

Compound Name(4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-7-(2,2-dimethoxyethyl)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5,6-trimethyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-4-prop-2-enoxy-1-oxacyclohexadeca-11,13-diene-2,10-dione
PubChem CID59118569
Molecular FormulaC47H81NO12
Molecular Weight852.16 g/mol
Exact Mass851.58
IUPAC Name(4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-7-(2,2-dimethoxyethyl)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5,6-trimethyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-4-prop-2-enoxy-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESC=CCO[C@@H]1CC(=O)O[C@H](CC)[C@@H](CO[C@@H]2O[C@H](C)[C@@H](C)[C@@H](OC)[C@H]2OC)/C=C(C)/C=C/C(=O)[C@H](C)C[C@H](CC(OC)OC)[C@H](O[C@@H]2O[C@H](C)[C@@H](C)[C@H](N(C)C)[C@H]2C)[C@H]1C
InChIInChI=1S/C47H81NO12/c1-17-21-55-39-25-40(50)59-38(18-2)36(26-56-47-45(54-16)44(53-15)30(6)34(10)58-47)22-27(3)19-20-37(49)28(4)23-35(24-41(51-13)52-14)43(31(39)7)60-46-32(8)42(48(11)12)29(5)33(9)57-46/h17,19-20,22,28-36,38-39,41-47H,1,18,21,23-26H2,2-16H3/b20-19+,27-22+/t28-,29-,30-,31+,32-,33-,34-,35-,36-,38-,39-,42+,43-,44-,45-,46+,47-/m1/s1
InChIKeyNWPIVYZMODNOPI-RQMZOFHJSA-N
XLogP7.02
TPSA129.68 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.16
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-7-(2,2-dimethoxyethyl)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5,6-trimethyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-4-prop-2-enoxy-1-oxacyclohexadeca-11,13-diene-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-7-(2,2-dimethoxyethyl)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5,6-trimethyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-4-prop-2-enoxy-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The IUPAC name of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-7-(2,2-dimethoxyethyl)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5,6-trimethyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-4-prop-2-enoxy-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 59118569) is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-7-(2,2-dimethoxyethyl)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5,6-trimethyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-4-prop-2-enoxy-1-oxacyclohexadeca-11,13-diene-2,10-dione.
What is the SMILES notation for (4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-7-(2,2-dimethoxyethyl)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5,6-trimethyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-4-prop-2-enoxy-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The canonical SMILES for (4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-7-(2,2-dimethoxyethyl)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5,6-trimethyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-4-prop-2-enoxy-1-oxacyclohexadeca-11,13-diene-2,10-dione is C=CCO[C@@H]1CC(=O)O[C@H](CC)[C@@H](CO[C@@H]2O[C@H](C)[C@@H](C)[C@@H](OC)[C@H]2OC)/C=C(C)/C=C/C(=O)[C@H](C)C[C@H](CC(OC)OC)[C@H](O[C@@H]2O[C@H](C)[C@@H](C)[C@H](N(C)C)[C@H]2C)[C@H]1C.
What is the InChIKey of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-7-(2,2-dimethoxyethyl)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5,6-trimethyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-4-prop-2-enoxy-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The InChIKey is NWPIVYZMODNOPI-RQMZOFHJSA-N. The full InChI is InChI=1S/C47H81NO12/c1-17-21-55-39-25-40(50)59-38(18-2)36(26-56-47-45(54-16)44(53-15)30(6)34(10)58-47)22-27(3)19-20-37(49)28(4)23-35(24-41(51-13)52-14)43(31(39)7)60-46-32(8)42(48(11)12)29(5)33(9)57-46/h17,19-20,22,28-36,38-39,41-47H,1,18,21,23-26H2,2-16H3/b20-19+,27-22+/t28-,29-,30-,31+,32-,33-,34-,35-,36-,38-,39-,42+,43-,44-,45-,46+,47-/m1/s1.
What are the key properties of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-7-(2,2-dimethoxyethyl)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5,6-trimethyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-4-prop-2-enoxy-1-oxacyclohexadeca-11,13-diene-2,10-dione?
(4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-7-(2,2-dimethoxyethyl)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5,6-trimethyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-4-prop-2-enoxy-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 852.16 g/mol, XLogP of 7.02, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxymethyl]-7-(2,2-dimethoxyethyl)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5,6-trimethyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-4-prop-2-enoxy-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 59118569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).