[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,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]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-benzylcarbamate

C47H77N3O14 — CID 45482377

IUPAC[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,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]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-benzylcarbamate
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3ccccc3)[C@H](C)O2)[C@H](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/C47H77N3O14/c1-15-34-47(10)39(63-44(54)64-47)30(6)50(13)25-26(2)22-45(8,55)38(61-42-36(51)33(49(11)12)21-27(3)57-42)28(4)37(29(5)41(52)59-34)60-35-23-46(9,56-14)40(31(7)58-35)62-43(53)48-24-32-19-17-16-18-20-32/h16-20,26-31,33-40,42,51,55H,15,21-25H2,1-14H3,(H,48,53)/t26-,27-,28+,29-,30-,31+,33+,34-,35+,36-,37+,38-,39-,40+,42+,45+,46-,47-/m1/s1
InChIKeyKCRQDUNRPFUTDN-UJFALONWSA-N
MW908.14 g/mol
LogP5.02
Rot. Bonds10

About [(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,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]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-benzylcarbamate

[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,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]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-benzylcarbamate (PubChem CID 45482377) has the molecular formula C47H77N3O14 and a molecular weight of 908.14 g/mol. Its IUPAC name is [(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,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]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-benzylcarbamate.

Molecular Properties

Compound Name[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,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]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-benzylcarbamate
PubChem CID45482377
Molecular FormulaC47H77N3O14
Molecular Weight908.14 g/mol
Exact Mass907.54
IUPAC Name[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,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]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-benzylcarbamate
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3ccccc3)[C@H](C)O2)[C@H](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/C47H77N3O14/c1-15-34-47(10)39(63-44(54)64-47)30(6)50(13)25-26(2)22-45(8,55)38(61-42-36(51)33(49(11)12)21-27(3)57-42)28(4)37(29(5)41(52)59-34)60-35-23-46(9,56-14)40(31(7)58-35)62-43(53)48-24-32-19-17-16-18-20-32/h16-20,26-31,33-40,42,51,55H,15,21-25H2,1-14H3,(H,48,53)/t26-,27-,28+,29-,30-,31+,33+,34-,35+,36-,37+,38-,39-,40+,42+,45+,46-,47-/m1/s1
InChIKeyKCRQDUNRPFUTDN-UJFALONWSA-N
XLogP5.02
TPSA193.25 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.14
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,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]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-benzylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,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]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-benzylcarbamate?
The IUPAC name of [(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,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]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-benzylcarbamate (CID 45482377) is [(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,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]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-benzylcarbamate.
What is the SMILES notation for [(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,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]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-benzylcarbamate?
The canonical SMILES for [(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,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]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-benzylcarbamate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3ccccc3)[C@H](C)O2)[C@H](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 [(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,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]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-benzylcarbamate?
The InChIKey is KCRQDUNRPFUTDN-UJFALONWSA-N. The full InChI is InChI=1S/C47H77N3O14/c1-15-34-47(10)39(63-44(54)64-47)30(6)50(13)25-26(2)22-45(8,55)38(61-42-36(51)33(49(11)12)21-27(3)57-42)28(4)37(29(5)41(52)59-34)60-35-23-46(9,56-14)40(31(7)58-35)62-43(53)48-24-32-19-17-16-18-20-32/h16-20,26-31,33-40,42,51,55H,15,21-25H2,1-14H3,(H,48,53)/t26-,27-,28+,29-,30-,31+,33+,34-,35+,36-,37+,38-,39-,40+,42+,45+,46-,47-/m1/s1.
What are the key properties of [(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,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]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-benzylcarbamate?
[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,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]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-benzylcarbamate has a molecular weight of 908.14 g/mol, XLogP of 5.02, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,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]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-benzylcarbamate is sourced from PubChem (CID 45482377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).