1-[9-(1-amino-1-oxopropan-2-yl)-15,24-dihydroxy-4,25-dimethyl-2,5,8,11,14,18-hexaoxo-26-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 74405191

IUPAC1-[9-(1-amino-1-oxopropan-2-yl)-15,24-dihydroxy-4,25-dimethyl-2,5,8,11,14,18-hexaoxo-26-pentan-2-yl-6-(phosphonooxymethyl)-3-propan-2-yl-1-oxa-4,7,10,13,17-pentazacyclohexacosa-19,21-dien-12-yl]ethyl carbamate
SMILESCCCC(C)C1OC(=O)C(C(C)C)N(C)C(=O)C(COP(=O)(O)O)NC(=O)C(C(C)C(N)=O)NC(=O)C(C(C)OC(N)=O)NC(=O)C(O)CNC(=O)C=CC=CCC(O)C1C
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)
InChIKeyZNDBFMZHMCOFLG-UHFFFAOYSA-N
MW891.91 g/mol
LogP-2.02
Rot. Bonds11

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

1-[9-(1-amino-1-oxopropan-2-yl)-15,24-dihydroxy-4,25-dimethyl-2,5,8,11,14,18-hexaoxo-26-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 74405191) has the molecular formula C37H62N7O16P and a molecular weight of 891.91 g/mol. Its IUPAC name is 1-[9-(1-amino-1-oxopropan-2-yl)-15,24-dihydroxy-4,25-dimethyl-2,5,8,11,14,18-hexaoxo-26-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 Name1-[9-(1-amino-1-oxopropan-2-yl)-15,24-dihydroxy-4,25-dimethyl-2,5,8,11,14,18-hexaoxo-26-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 CID74405191
Molecular FormulaC37H62N7O16P
Molecular Weight891.91 g/mol
Exact Mass891.40
IUPAC Name1-[9-(1-amino-1-oxopropan-2-yl)-15,24-dihydroxy-4,25-dimethyl-2,5,8,11,14,18-hexaoxo-26-pentan-2-yl-6-(phosphonooxymethyl)-3-propan-2-yl-1-oxa-4,7,10,13,17-pentazacyclohexacosa-19,21-dien-12-yl]ethyl carbamate
SMILESCCCC(C)C1OC(=O)C(C(C)C)N(C)C(=O)C(COP(=O)(O)O)NC(=O)C(C(C)C(N)=O)NC(=O)C(C(C)OC(N)=O)NC(=O)C(O)CNC(=O)C=CC=CCC(O)C1C
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)
InChIKeyZNDBFMZHMCOFLG-UHFFFAOYSA-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 1-[9-(1-amino-1-oxopropan-2-yl)-15,24-dihydroxy-4,25-dimethyl-2,5,8,11,14,18-hexaoxo-26-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 1-[9-(1-amino-1-oxopropan-2-yl)-15,24-dihydroxy-4,25-dimethyl-2,5,8,11,14,18-hexaoxo-26-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 1-[9-(1-amino-1-oxopropan-2-yl)-15,24-dihydroxy-4,25-dimethyl-2,5,8,11,14,18-hexaoxo-26-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 74405191) is 1-[9-(1-amino-1-oxopropan-2-yl)-15,24-dihydroxy-4,25-dimethyl-2,5,8,11,14,18-hexaoxo-26-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 1-[9-(1-amino-1-oxopropan-2-yl)-15,24-dihydroxy-4,25-dimethyl-2,5,8,11,14,18-hexaoxo-26-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 1-[9-(1-amino-1-oxopropan-2-yl)-15,24-dihydroxy-4,25-dimethyl-2,5,8,11,14,18-hexaoxo-26-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 CCCC(C)C1OC(=O)C(C(C)C)N(C)C(=O)C(COP(=O)(O)O)NC(=O)C(C(C)C(N)=O)NC(=O)C(C(C)OC(N)=O)NC(=O)C(O)CNC(=O)C=CC=CCC(O)C1C.
What is the InChIKey of 1-[9-(1-amino-1-oxopropan-2-yl)-15,24-dihydroxy-4,25-dimethyl-2,5,8,11,14,18-hexaoxo-26-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-UHFFFAOYSA-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).
What are the key properties of 1-[9-(1-amino-1-oxopropan-2-yl)-15,24-dihydroxy-4,25-dimethyl-2,5,8,11,14,18-hexaoxo-26-pentan-2-yl-6-(phosphonooxymethyl)-3-propan-2-yl-1-oxa-4,7,10,13,17-pentazacyclohexacosa-19,21-dien-12-yl]ethyl carbamate?
1-[9-(1-amino-1-oxopropan-2-yl)-15,24-dihydroxy-4,25-dimethyl-2,5,8,11,14,18-hexaoxo-26-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 1-[9-(1-amino-1-oxopropan-2-yl)-15,24-dihydroxy-4,25-dimethyl-2,5,8,11,14,18-hexaoxo-26-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 74405191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).