[(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[5-[(5S)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxypentyl]carbamate

C40H69NO7 — CID 143714476

About [(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[5-[(5S)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxypentyl]carbamate

[(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[5-[(5S)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxypentyl]carbamate (PubChem CID 143714476) has the molecular formula C40H69NO7 and a molecular weight of 675.99 g/mol. Its IUPAC name is [(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[5-[(5S)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxypentyl]carbamate.

Molecular Properties

• Compound Name: [(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[5-[(5S)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxypentyl]carbamate
• PubChem CID: 143714476
• Molecular Formula: C40H69NO7
• Molecular Weight: 675.99 g/mol
• Exact Mass: 675.51
• IUPAC Name: [(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[5-[(5S)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxypentyl]carbamate
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)NCCCCCOC5OC(C)(C)[C@@H](O)C(O)C5O)CC[C@]4(C)C3CC[C@]12C
• InChI: InChI=1S/C40H69NO7/c1-25(2)12-11-13-26(3)30-16-17-31-29-15-14-27-24-28(18-20-39(27,6)32(29)19-21-40(30,31)7)47-37(45)41-22-9-8-10-23-46-36-34(43)33(42)35(44)38(4,5)48-36/h14,25-26,28-36,42-44H,8-13,15-24H2,1-7H3,(H,41,45)/t26?,28?,29?,30?,31?,32?,33?,34?,35-,36?,39-,40+/m0/s1
• InChIKey: CTXITTMNLATVCU-HONJJUOOSA-N
• XLogP: 7.53
• TPSA: 117.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.99
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[5-[(5S)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxypentyl]carbamate?

The IUPAC name of [(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[5-[(5S)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxypentyl]carbamate (CID 143714476) is [(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[5-[(5S)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxypentyl]carbamate.

What is the SMILES notation for [(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[5-[(5S)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxypentyl]carbamate?

The canonical SMILES for [(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[5-[(5S)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxypentyl]carbamate is CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)NCCCCCOC5OC(C)(C)[C@@H](O)C(O)C5O)CC[C@]4(C)C3CC[C@]12C.

What is the InChIKey of [(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[5-[(5S)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxypentyl]carbamate?

The InChIKey is CTXITTMNLATVCU-HONJJUOOSA-N. The full InChI is InChI=1S/C40H69NO7/c1-25(2)12-11-13-26(3)30-16-17-31-29-15-14-27-24-28(18-20-39(27,6)32(29)19-21-40(30,31)7)47-37(45)41-22-9-8-10-23-46-36-34(43)33(42)35(44)38(4,5)48-36/h14,25-26,28-36,42-44H,8-13,15-24H2,1-7H3,(H,41,45)/t26?,28?,29?,30?,31?,32?,33?,34?,35-,36?,39-,40+/m0/s1.

What are the key properties of [(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[5-[(5S)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxypentyl]carbamate?

[(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[5-[(5S)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxypentyl]carbamate has a molecular weight of 675.99 g/mol, XLogP of 7.53, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[5-[(5S)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxypentyl]carbamate is sourced from PubChem (CID 143714476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).