[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-[3-[4-(7-ethyl-5-hydroxy-6-methyloxocan-2-yl)oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxypropyl]carbamate

C53H91NO14 — CID 123646765

About [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-[3-[4-(7-ethyl-5-hydroxy-6-methyloxocan-2-yl)oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxypropyl]carbamate

[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-[3-[4-(7-ethyl-5-hydroxy-6-methyloxocan-2-yl)oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxypropyl]carbamate (PubChem CID 123646765) has the molecular formula C53H91NO14 and a molecular weight of 966.30 g/mol. Its IUPAC name is [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-[3-[4-(7-ethyl-5-hydroxy-6-methyloxocan-2-yl)oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxypropyl]carbamate.

Molecular Properties

• Compound Name: [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-[3-[4-(7-ethyl-5-hydroxy-6-methyloxocan-2-yl)oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxypropyl]carbamate
• PubChem CID: 123646765
• Molecular Formula: C53H91NO14
• Molecular Weight: 966.30 g/mol
• Exact Mass: 965.64
• IUPAC Name: [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-[3-[4-(7-ethyl-5-hydroxy-6-methyloxocan-2-yl)oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxypropyl]carbamate
• SMILES: CCC1COC(OC2C(O)C(CO)OC(OCCCNC(=O)OC3CCC4(C)C(=CCC5C4CCC4(C)C(C(C)CCCC(C)C)CCC54)C3)C2OC2OC(C)C(O)C(O)C2O)CCC(O)C1C
• InChI: InChI=1S/C53H91NO14/c1-9-33-28-63-42(19-18-40(56)31(33)5)67-47-44(58)41(27-55)66-50(48(47)68-49-46(60)45(59)43(57)32(6)64-49)62-25-11-24-54-51(61)65-35-20-22-52(7)34(26-35)14-15-36-38-17-16-37(30(4)13-10-12-29(2)3)53(38,8)23-21-39(36)52/h14,29-33,35-50,55-60H,9-13,15-28H2,1-8H3,(H,54,61)
• InChIKey: SFCZCBUOCRNOAS-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 215.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	966.30
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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 [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-[3-[4-(7-ethyl-5-hydroxy-6-methyloxocan-2-yl)oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxypropyl]carbamate?

The IUPAC name of [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-[3-[4-(7-ethyl-5-hydroxy-6-methyloxocan-2-yl)oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxypropyl]carbamate (CID 123646765) is [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-[3-[4-(7-ethyl-5-hydroxy-6-methyloxocan-2-yl)oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxypropyl]carbamate.

What is the SMILES notation for [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-[3-[4-(7-ethyl-5-hydroxy-6-methyloxocan-2-yl)oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxypropyl]carbamate?

The canonical SMILES for [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-[3-[4-(7-ethyl-5-hydroxy-6-methyloxocan-2-yl)oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxypropyl]carbamate is CCC1COC(OC2C(O)C(CO)OC(OCCCNC(=O)OC3CCC4(C)C(=CCC5C4CCC4(C)C(C(C)CCCC(C)C)CCC54)C3)C2OC2OC(C)C(O)C(O)C2O)CCC(O)C1C.

What is the InChIKey of [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-[3-[4-(7-ethyl-5-hydroxy-6-methyloxocan-2-yl)oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxypropyl]carbamate?

The InChIKey is SFCZCBUOCRNOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H91NO14/c1-9-33-28-63-42(19-18-40(56)31(33)5)67-47-44(58)41(27-55)66-50(48(47)68-49-46(60)45(59)43(57)32(6)64-49)62-25-11-24-54-51(61)65-35-20-22-52(7)34(26-35)14-15-36-38-17-16-37(30(4)13-10-12-29(2)3)53(38,8)23-21-39(36)52/h14,29-33,35-50,55-60H,9-13,15-28H2,1-8H3,(H,54,61).

What are the key properties of [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-[3-[4-(7-ethyl-5-hydroxy-6-methyloxocan-2-yl)oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxypropyl]carbamate?

[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-[3-[4-(7-ethyl-5-hydroxy-6-methyloxocan-2-yl)oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxypropyl]carbamate has a molecular weight of 966.30 g/mol, XLogP of 6.36, 17 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [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-[3-[4-(7-ethyl-5-hydroxy-6-methyloxocan-2-yl)oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxypropyl]carbamate is sourced from PubChem (CID 123646765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).