[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-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-amino-6-(4-hydroxybutylamino)-6-oxohexyl]carbamate

C38H67N3O4 — CID 140866896

About [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-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-amino-6-(4-hydroxybutylamino)-6-oxohexyl]carbamate

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-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-amino-6-(4-hydroxybutylamino)-6-oxohexyl]carbamate (PubChem CID 140866896) has the molecular formula C38H67N3O4 and a molecular weight of 629.97 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-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-amino-6-(4-hydroxybutylamino)-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-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-amino-6-(4-hydroxybutylamino)-6-oxohexyl]carbamate
• PubChem CID: 140866896
• Molecular Formula: C38H67N3O4
• Molecular Weight: 629.97 g/mol
• Exact Mass: 629.51
• IUPAC Name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-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-amino-6-(4-hydroxybutylamino)-6-oxohexyl]carbamate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCCCCC(N)C(=O)NCCCCO)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C38H67N3O4/c1-26(2)11-10-12-27(3)31-16-17-32-30-15-14-28-25-29(18-20-37(28,4)33(30)19-21-38(31,32)5)45-36(44)41-23-7-6-13-34(39)35(43)40-22-8-9-24-42/h14,26-27,29-34,42H,6-13,15-25,39H2,1-5H3,(H,40,43)(H,41,44)/t27-,29+,30+,31-,32+,33+,34?,37+,38-/m1/s1
• InChIKey: UFKUVPFBLHIHQZ-FTXWUECZSA-N
• XLogP: 7.51
• TPSA: 113.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.97
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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 [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-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-amino-6-(4-hydroxybutylamino)-6-oxohexyl]carbamate?

The IUPAC name of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-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-amino-6-(4-hydroxybutylamino)-6-oxohexyl]carbamate (CID 140866896) is [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-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-amino-6-(4-hydroxybutylamino)-6-oxohexyl]carbamate.

What is the SMILES notation for [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-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-amino-6-(4-hydroxybutylamino)-6-oxohexyl]carbamate?

The canonical SMILES for [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-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-amino-6-(4-hydroxybutylamino)-6-oxohexyl]carbamate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCCCCC(N)C(=O)NCCCCO)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-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-amino-6-(4-hydroxybutylamino)-6-oxohexyl]carbamate?

The InChIKey is UFKUVPFBLHIHQZ-FTXWUECZSA-N. The full InChI is InChI=1S/C38H67N3O4/c1-26(2)11-10-12-27(3)31-16-17-32-30-15-14-28-25-29(18-20-37(28,4)33(30)19-21-38(31,32)5)45-36(44)41-23-7-6-13-34(39)35(43)40-22-8-9-24-42/h14,26-27,29-34,42H,6-13,15-25,39H2,1-5H3,(H,40,43)(H,41,44)/t27-,29+,30+,31-,32+,33+,34?,37+,38-/m1/s1.

What are the key properties of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-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-amino-6-(4-hydroxybutylamino)-6-oxohexyl]carbamate?

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-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-amino-6-(4-hydroxybutylamino)-6-oxohexyl]carbamate has a molecular weight of 629.97 g/mol, XLogP of 7.51, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-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-amino-6-(4-hydroxybutylamino)-6-oxohexyl]carbamate is sourced from PubChem (CID 140866896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).