[(3S,13R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-[6-[(2S,4R)-2-(ethoxymethyl)-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]carbamate

C40H68N2O5 — CID 70851904

About [(3S,13R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-[6-[(2S,4R)-2-(ethoxymethyl)-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]carbamate

[(3S,13R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-[6-[(2S,4R)-2-(ethoxymethyl)-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]carbamate (PubChem CID 70851904) has the molecular formula C40H68N2O5 and a molecular weight of 656.99 g/mol. Its IUPAC name is [(3S,13R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-[6-[(2S,4R)-2-(ethoxymethyl)-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: [(3S,13R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-[6-[(2S,4R)-2-(ethoxymethyl)-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]carbamate
• PubChem CID: 70851904
• Molecular Formula: C40H68N2O5
• Molecular Weight: 656.99 g/mol
• Exact Mass: 656.51
• IUPAC Name: [(3S,13R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-[6-[(2S,4R)-2-(ethoxymethyl)-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]carbamate
• SMILES: CCOC[C@@H]1C[C@@H](O)CN1C(=O)CCCCCNC(=O)O[C@H]1CCC2C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1
• InChI: InChI=1S/C40H68N2O5/c1-6-46-26-30-24-31(43)25-42(30)38(44)13-8-7-9-22-41-39(45)47-32-15-17-33-29(23-32)14-16-35-34(33)20-21-40(5)36(18-19-37(35)40)28(4)12-10-11-27(2)3/h14,27-28,30-37,43H,6-13,15-26H2,1-5H3,(H,41,45)/t28-,30+,31-,32+,33?,34?,35?,36-,37?,40-/m1/s1
• InChIKey: DQBXAUSPWZQTND-MWRBXGSLSA-N
• XLogP: 8.29
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.99
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	2
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,13R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-[6-[(2S,4R)-2-(ethoxymethyl)-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]carbamate?

The IUPAC name of [(3S,13R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-[6-[(2S,4R)-2-(ethoxymethyl)-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]carbamate (CID 70851904) is [(3S,13R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-[6-[(2S,4R)-2-(ethoxymethyl)-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]carbamate.

What is the SMILES notation for [(3S,13R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-[6-[(2S,4R)-2-(ethoxymethyl)-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]carbamate?

The canonical SMILES for [(3S,13R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-[6-[(2S,4R)-2-(ethoxymethyl)-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]carbamate is CCOC[C@@H]1C[C@@H](O)CN1C(=O)CCCCCNC(=O)O[C@H]1CCC2C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1.

What is the InChIKey of [(3S,13R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-[6-[(2S,4R)-2-(ethoxymethyl)-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]carbamate?

The InChIKey is DQBXAUSPWZQTND-MWRBXGSLSA-N. The full InChI is InChI=1S/C40H68N2O5/c1-6-46-26-30-24-31(43)25-42(30)38(44)13-8-7-9-22-41-39(45)47-32-15-17-33-29(23-32)14-16-35-34(33)20-21-40(5)36(18-19-37(35)40)28(4)12-10-11-27(2)3/h14,27-28,30-37,43H,6-13,15-26H2,1-5H3,(H,41,45)/t28-,30+,31-,32+,33?,34?,35?,36-,37?,40-/m1/s1.

What are the key properties of [(3S,13R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-[6-[(2S,4R)-2-(ethoxymethyl)-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]carbamate?

[(3S,13R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-[6-[(2S,4R)-2-(ethoxymethyl)-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]carbamate has a molecular weight of 656.99 g/mol, XLogP of 8.29, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,13R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-[6-[(2S,4R)-2-(ethoxymethyl)-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]carbamate is sourced from PubChem (CID 70851904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).