[(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-[3-ethyl-5-[(5S)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxypentyl]carbamate

C42H73NO7 — CID 143714509

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-[3-ethyl-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-[3-ethyl-5-[(5S)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxypentyl]carbamate (PubChem CID 143714509) has the molecular formula C42H73NO7 and a molecular weight of 704.05 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-[3-ethyl-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-[3-ethyl-5-[(5S)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxypentyl]carbamate
• PubChem CID: 143714509
• Molecular Formula: C42H73NO7
• Molecular Weight: 704.05 g/mol
• Exact Mass: 703.54
• 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-[3-ethyl-5-[(5S)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxypentyl]carbamate
• SMILES: CCC(CCNC(=O)OC1CC[C@@]2(C)C(=CCC3C4CCC(C(C)CCCC(C)C)[C@@]4(C)CCC32)C1)CCOC1OC(C)(C)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C42H73NO7/c1-9-28(20-24-48-38-36(45)35(44)37(46)40(5,6)50-38)19-23-43-39(47)49-30-17-21-41(7)29(25-30)13-14-31-33-16-15-32(27(4)12-10-11-26(2)3)42(33,8)22-18-34(31)41/h13,26-28,30-38,44-46H,9-12,14-25H2,1-8H3,(H,43,47)/t27?,28?,30?,31?,32?,33?,34?,35?,36?,37-,38?,41-,42+/m0/s1
• InChIKey: APYARKKCZPHZDQ-GPKPVAOVSA-N
• XLogP: 8.16
• TPSA: 117.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.05
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[3-ethyl-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-[3-ethyl-5-[(5S)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxypentyl]carbamate (CID 143714509) 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-[3-ethyl-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-[3-ethyl-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-[3-ethyl-5-[(5S)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxypentyl]carbamate is CCC(CCNC(=O)OC1CC[C@@]2(C)C(=CCC3C4CCC(C(C)CCCC(C)C)[C@@]4(C)CCC32)C1)CCOC1OC(C)(C)[C@@H](O)C(O)C1O.

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-[3-ethyl-5-[(5S)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxypentyl]carbamate?

The InChIKey is APYARKKCZPHZDQ-GPKPVAOVSA-N. The full InChI is InChI=1S/C42H73NO7/c1-9-28(20-24-48-38-36(45)35(44)37(46)40(5,6)50-38)19-23-43-39(47)49-30-17-21-41(7)29(25-30)13-14-31-33-16-15-32(27(4)12-10-11-26(2)3)42(33,8)22-18-34(31)41/h13,26-28,30-38,44-46H,9-12,14-25H2,1-8H3,(H,43,47)/t27?,28?,30?,31?,32?,33?,34?,35?,36?,37-,38?,41-,42+/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-[3-ethyl-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-[3-ethyl-5-[(5S)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxypentyl]carbamate has a molecular weight of 704.05 g/mol, XLogP of 8.16, 14 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-[3-ethyl-5-[(5S)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxypentyl]carbamate is sourced from PubChem (CID 143714509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).