(3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[1-hydroxy-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(3R)-pyrrolidin-3-yl]oxyimino-oxacyclotetradecane-2,4-dione

C46H73N7O13 — CID 59667681

IUPAC(3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[1-hydroxy-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(3R)-pyrrolidin-3-yl]oxyimino-oxacyclotetradecane-2,4-dione
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCc3cn(C(CO)Cc4ccc([N+](=O)[O-])cc4)nn3)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\O[C@@H]2CCNC2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C46H73N7O13/c1-11-37-46(8,59)41(57)28(4)38(49-66-35-16-18-47-23-35)26(2)22-45(7,62-10)42(29(5)39(55)30(6)43(58)64-37)65-44-40(56)36(20-27(3)63-44)51(9)19-17-32-24-52(50-48-32)34(25-54)21-31-12-14-33(15-13-31)53(60)61/h12-15,24,26-30,34-37,40-42,44,47,54,56-57,59H,11,16-23,25H2,1-10H3/b49-38+/t26-,27-,28+,29+,30-,34?,35-,36+,37-,40-,41-,42-,44+,45-,46-/m1/s1
InChIKeyRCMLIYCZWZKJRA-GPDNTBTRSA-N
MW932.13 g/mol
LogP2.78
Rot. Bonds15

About (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[1-hydroxy-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(3R)-pyrrolidin-3-yl]oxyimino-oxacyclotetradecane-2,4-dione

(3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[1-hydroxy-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(3R)-pyrrolidin-3-yl]oxyimino-oxacyclotetradecane-2,4-dione (PubChem CID 59667681) has the molecular formula C46H73N7O13 and a molecular weight of 932.13 g/mol. Its IUPAC name is (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[1-hydroxy-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(3R)-pyrrolidin-3-yl]oxyimino-oxacyclotetradecane-2,4-dione.

Molecular Properties

Compound Name(3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[1-hydroxy-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(3R)-pyrrolidin-3-yl]oxyimino-oxacyclotetradecane-2,4-dione
PubChem CID59667681
Molecular FormulaC46H73N7O13
Molecular Weight932.13 g/mol
Exact Mass931.53
IUPAC Name(3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[1-hydroxy-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(3R)-pyrrolidin-3-yl]oxyimino-oxacyclotetradecane-2,4-dione
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCc3cn(C(CO)Cc4ccc([N+](=O)[O-])cc4)nn3)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\O[C@@H]2CCNC2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C46H73N7O13/c1-11-37-46(8,59)41(57)28(4)38(49-66-35-16-18-47-23-35)26(2)22-45(7,62-10)42(29(5)39(55)30(6)43(58)64-37)65-44-40(56)36(20-27(3)63-44)51(9)19-17-32-24-52(50-48-32)34(25-54)21-31-12-14-33(15-13-31)53(60)61/h12-15,24,26-30,34-37,40-42,44,47,54,56-57,59H,11,16-23,25H2,1-10H3/b49-38+/t26-,27-,28+,29+,30-,34?,35-,36+,37-,40-,41-,42-,44+,45-,46-/m1/s1
InChIKeyRCMLIYCZWZKJRA-GPDNTBTRSA-N
XLogP2.78
TPSA262.69 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.13
LogP ≤ 52.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[1-hydroxy-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(3R)-pyrrolidin-3-yl]oxyimino-oxacyclotetradecane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[1-hydroxy-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(3R)-pyrrolidin-3-yl]oxyimino-oxacyclotetradecane-2,4-dione?
The IUPAC name of (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[1-hydroxy-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(3R)-pyrrolidin-3-yl]oxyimino-oxacyclotetradecane-2,4-dione (CID 59667681) is (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[1-hydroxy-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(3R)-pyrrolidin-3-yl]oxyimino-oxacyclotetradecane-2,4-dione.
What is the SMILES notation for (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[1-hydroxy-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(3R)-pyrrolidin-3-yl]oxyimino-oxacyclotetradecane-2,4-dione?
The canonical SMILES for (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[1-hydroxy-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(3R)-pyrrolidin-3-yl]oxyimino-oxacyclotetradecane-2,4-dione is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCc3cn(C(CO)Cc4ccc([N+](=O)[O-])cc4)nn3)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\O[C@@H]2CCNC2)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[1-hydroxy-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(3R)-pyrrolidin-3-yl]oxyimino-oxacyclotetradecane-2,4-dione?
The InChIKey is RCMLIYCZWZKJRA-GPDNTBTRSA-N. The full InChI is InChI=1S/C46H73N7O13/c1-11-37-46(8,59)41(57)28(4)38(49-66-35-16-18-47-23-35)26(2)22-45(7,62-10)42(29(5)39(55)30(6)43(58)64-37)65-44-40(56)36(20-27(3)63-44)51(9)19-17-32-24-52(50-48-32)34(25-54)21-31-12-14-33(15-13-31)53(60)61/h12-15,24,26-30,34-37,40-42,44,47,54,56-57,59H,11,16-23,25H2,1-10H3/b49-38+/t26-,27-,28+,29+,30-,34?,35-,36+,37-,40-,41-,42-,44+,45-,46-/m1/s1.
What are the key properties of (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[1-hydroxy-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(3R)-pyrrolidin-3-yl]oxyimino-oxacyclotetradecane-2,4-dione?
(3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[1-hydroxy-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(3R)-pyrrolidin-3-yl]oxyimino-oxacyclotetradecane-2,4-dione has a molecular weight of 932.13 g/mol, XLogP of 2.78, 15 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[1-hydroxy-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(3R)-pyrrolidin-3-yl]oxyimino-oxacyclotetradecane-2,4-dione is sourced from PubChem (CID 59667681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).