[(1S)-1-[(3S,6S,9S,12R,15R,19E,21E,24S,25R,26S)-9-[(2S)-1-amino-1-oxopropan-2-yl]-15,24-dihydroxy-4,25-dimethyl-2,5,8,11,14,18-hexaoxo-26-[(2R)-pentan-2-yl]-6-(phosphonooxymethyl)-3-propan-2-yl-1-oxa-4,7,10,13,17-pentazacyclohexacosa-19,21-dien-12-yl]ethyl] carbamate

C37H62N7O16P — CID 162995001

IUPAC[(1S)-1-[(3S,6S,9S,12R,15R,19E,21E,24S,25R,26S)-9-[(2S)-1-amino-1-oxopropan-2-yl]-15,24-dihydroxy-4,25-dimethyl-2,5,8,11,14,18-hexaoxo-26-[(2R)-pentan-2-yl]-6-(phosphonooxymethyl)-3-propan-2-yl-1-oxa-4,7,10,13,17-pentazacyclohexacosa-19,21-dien-12-yl]ethyl] carbamate
SMILESCCC[C@@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](COP(=O)(O)O)NC(=O)[C@H]([C@H](C)C(N)=O)NC(=O)[C@@H]([C@H](C)OC(N)=O)NC(=O)[C@H](O)CNC(=O)/C=C/C=C/C[C@H](O)[C@H]1C
InChIInChI=1S/C37H62N7O16P/c1-9-13-19(4)30-20(5)24(45)14-11-10-12-15-26(47)40-16-25(46)32(49)43-28(22(7)59-37(39)54)34(51)42-27(21(6)31(38)48)33(50)41-23(17-58-61(55,56)57)35(52)44(8)29(18(2)3)36(53)60-30/h10-12,15,18-25,27-30,45-46H,9,13-14,16-17H2,1-8H3,(H2,38,48)(H2,39,54)(H,40,47)(H,41,50)(H,42,51)(H,43,49)(H2,55,56,57)/b11-10+,15-12+/t19-,20-,21+,22+,23+,24+,25-,27+,28-,29+,30+/m1/s1
InChIKeyZNDBFMZHMCOFLG-HXRGJRRJSA-N
MW891.91 g/mol
LogP-2.02
Rot. Bonds11

About [(1S)-1-[(3S,6S,9S,12R,15R,19E,21E,24S,25R,26S)-9-[(2S)-1-amino-1-oxopropan-2-yl]-15,24-dihydroxy-4,25-dimethyl-2,5,8,11,14,18-hexaoxo-26-[(2R)-pentan-2-yl]-6-(phosphonooxymethyl)-3-propan-2-yl-1-oxa-4,7,10,13,17-pentazacyclohexacosa-19,21-dien-12-yl]ethyl] carbamate

[(1S)-1-[(3S,6S,9S,12R,15R,19E,21E,24S,25R,26S)-9-[(2S)-1-amino-1-oxopropan-2-yl]-15,24-dihydroxy-4,25-dimethyl-2,5,8,11,14,18-hexaoxo-26-[(2R)-pentan-2-yl]-6-(phosphonooxymethyl)-3-propan-2-yl-1-oxa-4,7,10,13,17-pentazacyclohexacosa-19,21-dien-12-yl]ethyl] carbamate (PubChem CID 162995001) has the molecular formula C37H62N7O16P and a molecular weight of 891.91 g/mol. Its IUPAC name is [(1S)-1-[(3S,6S,9S,12R,15R,19E,21E,24S,25R,26S)-9-[(2S)-1-amino-1-oxopropan-2-yl]-15,24-dihydroxy-4,25-dimethyl-2,5,8,11,14,18-hexaoxo-26-[(2R)-pentan-2-yl]-6-(phosphonooxymethyl)-3-propan-2-yl-1-oxa-4,7,10,13,17-pentazacyclohexacosa-19,21-dien-12-yl]ethyl] carbamate.

Molecular Properties

Compound Name[(1S)-1-[(3S,6S,9S,12R,15R,19E,21E,24S,25R,26S)-9-[(2S)-1-amino-1-oxopropan-2-yl]-15,24-dihydroxy-4,25-dimethyl-2,5,8,11,14,18-hexaoxo-26-[(2R)-pentan-2-yl]-6-(phosphonooxymethyl)-3-propan-2-yl-1-oxa-4,7,10,13,17-pentazacyclohexacosa-19,21-dien-12-yl]ethyl] carbamate
PubChem CID162995001
Molecular FormulaC37H62N7O16P
Molecular Weight891.91 g/mol
Exact Mass891.40
IUPAC Name[(1S)-1-[(3S,6S,9S,12R,15R,19E,21E,24S,25R,26S)-9-[(2S)-1-amino-1-oxopropan-2-yl]-15,24-dihydroxy-4,25-dimethyl-2,5,8,11,14,18-hexaoxo-26-[(2R)-pentan-2-yl]-6-(phosphonooxymethyl)-3-propan-2-yl-1-oxa-4,7,10,13,17-pentazacyclohexacosa-19,21-dien-12-yl]ethyl] carbamate
SMILESCCC[C@@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](COP(=O)(O)O)NC(=O)[C@H]([C@H](C)C(N)=O)NC(=O)[C@@H]([C@H](C)OC(N)=O)NC(=O)[C@H](O)CNC(=O)/C=C/C=C/C[C@H](O)[C@H]1C
InChIInChI=1S/C37H62N7O16P/c1-9-13-19(4)30-20(5)24(45)14-11-10-12-15-26(47)40-16-25(46)32(49)43-28(22(7)59-37(39)54)34(51)42-27(21(6)31(38)48)33(50)41-23(17-58-61(55,56)57)35(52)44(8)29(18(2)3)36(53)60-30/h10-12,15,18-25,27-30,45-46H,9,13-14,16-17H2,1-8H3,(H2,38,48)(H2,39,54)(H,40,47)(H,41,50)(H,42,51)(H,43,49)(H2,55,56,57)/b11-10+,15-12+/t19-,20-,21+,22+,23+,24+,25-,27+,28-,29+,30+/m1/s1
InChIKeyZNDBFMZHMCOFLG-HXRGJRRJSA-N
XLogP-2.02
TPSA365.64 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.91
LogP ≤ 5-2.02
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(1S)-1-[(3S,6S,9S,12R,15R,19E,21E,24S,25R,26S)-9-[(2S)-1-amino-1-oxopropan-2-yl]-15,24-dihydroxy-4,25-dimethyl-2,5,8,11,14,18-hexaoxo-26-[(2R)-pentan-2-yl]-6-(phosphonooxymethyl)-3-propan-2-yl-1-oxa-4,7,10,13,17-pentazacyclohexacosa-19,21-dien-12-yl]ethyl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(3S,6S,9S,12R,15R,19E,21E,24S,25R,26S)-9-[(2S)-1-amino-1-oxopropan-2-yl]-15,24-dihydroxy-4,25-dimethyl-2,5,8,11,14,18-hexaoxo-26-[(2R)-pentan-2-yl]-6-(phosphonooxymethyl)-3-propan-2-yl-1-oxa-4,7,10,13,17-pentazacyclohexacosa-19,21-dien-12-yl]ethyl] carbamate?
The IUPAC name of [(1S)-1-[(3S,6S,9S,12R,15R,19E,21E,24S,25R,26S)-9-[(2S)-1-amino-1-oxopropan-2-yl]-15,24-dihydroxy-4,25-dimethyl-2,5,8,11,14,18-hexaoxo-26-[(2R)-pentan-2-yl]-6-(phosphonooxymethyl)-3-propan-2-yl-1-oxa-4,7,10,13,17-pentazacyclohexacosa-19,21-dien-12-yl]ethyl] carbamate (CID 162995001) is [(1S)-1-[(3S,6S,9S,12R,15R,19E,21E,24S,25R,26S)-9-[(2S)-1-amino-1-oxopropan-2-yl]-15,24-dihydroxy-4,25-dimethyl-2,5,8,11,14,18-hexaoxo-26-[(2R)-pentan-2-yl]-6-(phosphonooxymethyl)-3-propan-2-yl-1-oxa-4,7,10,13,17-pentazacyclohexacosa-19,21-dien-12-yl]ethyl] carbamate.
What is the SMILES notation for [(1S)-1-[(3S,6S,9S,12R,15R,19E,21E,24S,25R,26S)-9-[(2S)-1-amino-1-oxopropan-2-yl]-15,24-dihydroxy-4,25-dimethyl-2,5,8,11,14,18-hexaoxo-26-[(2R)-pentan-2-yl]-6-(phosphonooxymethyl)-3-propan-2-yl-1-oxa-4,7,10,13,17-pentazacyclohexacosa-19,21-dien-12-yl]ethyl] carbamate?
The canonical SMILES for [(1S)-1-[(3S,6S,9S,12R,15R,19E,21E,24S,25R,26S)-9-[(2S)-1-amino-1-oxopropan-2-yl]-15,24-dihydroxy-4,25-dimethyl-2,5,8,11,14,18-hexaoxo-26-[(2R)-pentan-2-yl]-6-(phosphonooxymethyl)-3-propan-2-yl-1-oxa-4,7,10,13,17-pentazacyclohexacosa-19,21-dien-12-yl]ethyl] carbamate is CCC[C@@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](COP(=O)(O)O)NC(=O)[C@H]([C@H](C)C(N)=O)NC(=O)[C@@H]([C@H](C)OC(N)=O)NC(=O)[C@H](O)CNC(=O)/C=C/C=C/C[C@H](O)[C@H]1C.
What is the InChIKey of [(1S)-1-[(3S,6S,9S,12R,15R,19E,21E,24S,25R,26S)-9-[(2S)-1-amino-1-oxopropan-2-yl]-15,24-dihydroxy-4,25-dimethyl-2,5,8,11,14,18-hexaoxo-26-[(2R)-pentan-2-yl]-6-(phosphonooxymethyl)-3-propan-2-yl-1-oxa-4,7,10,13,17-pentazacyclohexacosa-19,21-dien-12-yl]ethyl] carbamate?
The InChIKey is ZNDBFMZHMCOFLG-HXRGJRRJSA-N. The full InChI is InChI=1S/C37H62N7O16P/c1-9-13-19(4)30-20(5)24(45)14-11-10-12-15-26(47)40-16-25(46)32(49)43-28(22(7)59-37(39)54)34(51)42-27(21(6)31(38)48)33(50)41-23(17-58-61(55,56)57)35(52)44(8)29(18(2)3)36(53)60-30/h10-12,15,18-25,27-30,45-46H,9,13-14,16-17H2,1-8H3,(H2,38,48)(H2,39,54)(H,40,47)(H,41,50)(H,42,51)(H,43,49)(H2,55,56,57)/b11-10+,15-12+/t19-,20-,21+,22+,23+,24+,25-,27+,28-,29+,30+/m1/s1.
What are the key properties of [(1S)-1-[(3S,6S,9S,12R,15R,19E,21E,24S,25R,26S)-9-[(2S)-1-amino-1-oxopropan-2-yl]-15,24-dihydroxy-4,25-dimethyl-2,5,8,11,14,18-hexaoxo-26-[(2R)-pentan-2-yl]-6-(phosphonooxymethyl)-3-propan-2-yl-1-oxa-4,7,10,13,17-pentazacyclohexacosa-19,21-dien-12-yl]ethyl] carbamate?
[(1S)-1-[(3S,6S,9S,12R,15R,19E,21E,24S,25R,26S)-9-[(2S)-1-amino-1-oxopropan-2-yl]-15,24-dihydroxy-4,25-dimethyl-2,5,8,11,14,18-hexaoxo-26-[(2R)-pentan-2-yl]-6-(phosphonooxymethyl)-3-propan-2-yl-1-oxa-4,7,10,13,17-pentazacyclohexacosa-19,21-dien-12-yl]ethyl] carbamate has a molecular weight of 891.91 g/mol, XLogP of -2.02, 11 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(3S,6S,9S,12R,15R,19E,21E,24S,25R,26S)-9-[(2S)-1-amino-1-oxopropan-2-yl]-15,24-dihydroxy-4,25-dimethyl-2,5,8,11,14,18-hexaoxo-26-[(2R)-pentan-2-yl]-6-(phosphonooxymethyl)-3-propan-2-yl-1-oxa-4,7,10,13,17-pentazacyclohexacosa-19,21-dien-12-yl]ethyl] carbamate is sourced from PubChem (CID 162995001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).