[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl] N-benzylcarbamate

C39H63N3O11 — CID 46880998

IUPAC[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl] N-benzylcarbamate
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCc2ccccc2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C
InChIInChI=1S/C39H63N3O11/c1-12-29-39(8)33(52-37(46)53-39)26(6)42(11)21-22(2)19-38(7,47)32(51-35-30(43)28(41(9)10)18-23(3)48-35)24(4)31(25(5)34(44)49-29)50-36(45)40-20-27-16-14-13-15-17-27/h13-17,22-26,28-33,35,43,47H,12,18-21H2,1-11H3,(H,40,45)/t22-,23-,24?,25-,26-,28+,29-,30-,31+,32-,33-,35+,38-,39-/m1/s1
InChIKeyPPXJJCLPNIQZJP-JENRCUSHSA-N
MW749.94 g/mol
LogP4.09
Rot. Bonds7

About [(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl] N-benzylcarbamate

[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl] N-benzylcarbamate (PubChem CID 46880998) has the molecular formula C39H63N3O11 and a molecular weight of 749.94 g/mol. Its IUPAC name is [(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl] N-benzylcarbamate.

Molecular Properties

Compound Name[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl] N-benzylcarbamate
PubChem CID46880998
Molecular FormulaC39H63N3O11
Molecular Weight749.94 g/mol
Exact Mass749.45
IUPAC Name[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl] N-benzylcarbamate
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCc2ccccc2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C
InChIInChI=1S/C39H63N3O11/c1-12-29-39(8)33(52-37(46)53-39)26(6)42(11)21-22(2)19-38(7,47)32(51-35-30(43)28(41(9)10)18-23(3)48-35)24(4)31(25(5)34(44)49-29)50-36(45)40-20-27-16-14-13-15-17-27/h13-17,22-26,28-33,35,43,47H,12,18-21H2,1-11H3,(H,40,45)/t22-,23-,24?,25-,26-,28+,29-,30-,31+,32-,33-,35+,38-,39-/m1/s1
InChIKeyPPXJJCLPNIQZJP-JENRCUSHSA-N
XLogP4.09
TPSA165.56 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.94
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl] N-benzylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl] N-benzylcarbamate?
The IUPAC name of [(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl] N-benzylcarbamate (CID 46880998) is [(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl] N-benzylcarbamate.
What is the SMILES notation for [(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl] N-benzylcarbamate?
The canonical SMILES for [(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl] N-benzylcarbamate is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCc2ccccc2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C.
What is the InChIKey of [(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl] N-benzylcarbamate?
The InChIKey is PPXJJCLPNIQZJP-JENRCUSHSA-N. The full InChI is InChI=1S/C39H63N3O11/c1-12-29-39(8)33(52-37(46)53-39)26(6)42(11)21-22(2)19-38(7,47)32(51-35-30(43)28(41(9)10)18-23(3)48-35)24(4)31(25(5)34(44)49-29)50-36(45)40-20-27-16-14-13-15-17-27/h13-17,22-26,28-33,35,43,47H,12,18-21H2,1-11H3,(H,40,45)/t22-,23-,24?,25-,26-,28+,29-,30-,31+,32-,33-,35+,38-,39-/m1/s1.
What are the key properties of [(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl] N-benzylcarbamate?
[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl] N-benzylcarbamate has a molecular weight of 749.94 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl] N-benzylcarbamate is sourced from PubChem (CID 46880998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).