benzyl [17-[3-[(3-carbamoyl-2-hydroxy-4-methoxycyclohexa-1,3-dien-1-yl)amino]-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] cyclohepta-1,4,6-trien-1-ylmethyl phosphate

C44H53N2O9P — CID 145473298

About benzyl [17-[3-[(3-carbamoyl-2-hydroxy-4-methoxycyclohexa-1,3-dien-1-yl)amino]-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] cyclohepta-1,4,6-trien-1-ylmethyl phosphate

benzyl [17-[3-[(3-carbamoyl-2-hydroxy-4-methoxycyclohexa-1,3-dien-1-yl)amino]-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] cyclohepta-1,4,6-trien-1-ylmethyl phosphate (PubChem CID 145473298) has the molecular formula C44H53N2O9P and a molecular weight of 784.89 g/mol. Its IUPAC name is benzyl [17-[3-[(3-carbamoyl-2-hydroxy-4-methoxycyclohexa-1,3-dien-1-yl)amino]-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] cyclohepta-1,4,6-trien-1-ylmethyl phosphate.

Molecular Properties

• Compound Name: benzyl [17-[3-[(3-carbamoyl-2-hydroxy-4-methoxycyclohexa-1,3-dien-1-yl)amino]-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] cyclohepta-1,4,6-trien-1-ylmethyl phosphate
• PubChem CID: 145473298
• Molecular Formula: C44H53N2O9P
• Molecular Weight: 784.89 g/mol
• Exact Mass: 784.35
• IUPAC Name: benzyl [17-[3-[(3-carbamoyl-2-hydroxy-4-methoxycyclohexa-1,3-dien-1-yl)amino]-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] cyclohepta-1,4,6-trien-1-ylmethyl phosphate
• SMILES: COC1=C(C(N)=O)C(O)=C(NC(=O)CCOC2CCC3C4CCc5cc(OP(=O)(OCC6=CCC=CC=C6)OCc6ccccc6)ccc5C4CCC23C)CC1
• InChI: InChI=1S/C44H53N2O9P/c1-44-24-22-34-33-17-15-32(55-56(50,54-28-30-12-8-5-9-13-30)53-27-29-10-6-3-4-7-11-29)26-31(33)14-16-35(34)36(44)18-21-39(44)52-25-23-40(47)46-37-19-20-38(51-2)41(42(37)48)43(45)49/h3-6,8-13,15,17,26,34-36,39,48H,7,14,16,18-25,27-28H2,1-2H3,(H2,45,49)(H,46,47)
• InChIKey: GCQZSYCVZQYOPV-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 155.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.89
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl [17-[3-[(3-carbamoyl-2-hydroxy-4-methoxycyclohexa-1,3-dien-1-yl)amino]-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] cyclohepta-1,4,6-trien-1-ylmethyl phosphate?

The IUPAC name of benzyl [17-[3-[(3-carbamoyl-2-hydroxy-4-methoxycyclohexa-1,3-dien-1-yl)amino]-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] cyclohepta-1,4,6-trien-1-ylmethyl phosphate (CID 145473298) is benzyl [17-[3-[(3-carbamoyl-2-hydroxy-4-methoxycyclohexa-1,3-dien-1-yl)amino]-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] cyclohepta-1,4,6-trien-1-ylmethyl phosphate.

What is the SMILES notation for benzyl [17-[3-[(3-carbamoyl-2-hydroxy-4-methoxycyclohexa-1,3-dien-1-yl)amino]-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] cyclohepta-1,4,6-trien-1-ylmethyl phosphate?

The canonical SMILES for benzyl [17-[3-[(3-carbamoyl-2-hydroxy-4-methoxycyclohexa-1,3-dien-1-yl)amino]-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] cyclohepta-1,4,6-trien-1-ylmethyl phosphate is COC1=C(C(N)=O)C(O)=C(NC(=O)CCOC2CCC3C4CCc5cc(OP(=O)(OCC6=CCC=CC=C6)OCc6ccccc6)ccc5C4CCC23C)CC1.

What is the InChIKey of benzyl [17-[3-[(3-carbamoyl-2-hydroxy-4-methoxycyclohexa-1,3-dien-1-yl)amino]-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] cyclohepta-1,4,6-trien-1-ylmethyl phosphate?

The InChIKey is GCQZSYCVZQYOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53N2O9P/c1-44-24-22-34-33-17-15-32(55-56(50,54-28-30-12-8-5-9-13-30)53-27-29-10-6-3-4-7-11-29)26-31(33)14-16-35(34)36(44)18-21-39(44)52-25-23-40(47)46-37-19-20-38(51-2)41(42(37)48)43(45)49/h3-6,8-13,15,17,26,34-36,39,48H,7,14,16,18-25,27-28H2,1-2H3,(H2,45,49)(H,46,47).

What are the key properties of benzyl [17-[3-[(3-carbamoyl-2-hydroxy-4-methoxycyclohexa-1,3-dien-1-yl)amino]-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] cyclohepta-1,4,6-trien-1-ylmethyl phosphate?

benzyl [17-[3-[(3-carbamoyl-2-hydroxy-4-methoxycyclohexa-1,3-dien-1-yl)amino]-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] cyclohepta-1,4,6-trien-1-ylmethyl phosphate has a molecular weight of 784.89 g/mol, XLogP of 8.55, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl [17-[3-[(3-carbamoyl-2-hydroxy-4-methoxycyclohexa-1,3-dien-1-yl)amino]-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] cyclohepta-1,4,6-trien-1-ylmethyl phosphate is sourced from PubChem (CID 145473298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).