[(3S,10R,13R,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-[2-[2-[2-[2-[3-[(2S,4R)-2-(ethoxymethyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

C46H80N2O9 — CID 70851903

About [(3S,10R,13R,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-[2-[2-[2-[2-[3-[(2S,4R)-2-(ethoxymethyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

[(3S,10R,13R,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-[2-[2-[2-[2-[3-[(2S,4R)-2-(ethoxymethyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 70851903) has the molecular formula C46H80N2O9 and a molecular weight of 805.15 g/mol. Its IUPAC name is [(3S,10R,13R,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-[2-[2-[2-[2-[3-[(2S,4R)-2-(ethoxymethyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: [(3S,10R,13R,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-[2-[2-[2-[2-[3-[(2S,4R)-2-(ethoxymethyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 70851903
• Molecular Formula: C46H80N2O9
• Molecular Weight: 805.15 g/mol
• Exact Mass: 804.59
• IUPAC Name: [(3S,10R,13R,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-[2-[2-[2-[2-[3-[(2S,4R)-2-(ethoxymethyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• SMILES: CCOC[C@@H]1C[C@@H](O)CN1C(=O)CCOCCOCCOCCOCCNC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1
• InChI: InChI=1S/C46H80N2O9/c1-7-52-32-36-30-37(49)31-48(36)43(50)17-21-53-23-25-55-27-28-56-26-24-54-22-20-47-44(51)57-38-15-18-45(5)35(29-38)11-12-39-41-14-13-40(34(4)10-8-9-33(2)3)46(41,6)19-16-42(39)45/h11,33-34,36-42,49H,7-10,12-32H2,1-6H3,(H,47,51)/t34-,36+,37-,38+,39?,40-,41?,42?,45+,46-/m1/s1
• InChIKey: VRJURAQOGJZGJF-AOOZRNHWSA-N
• XLogP: 7.58
• TPSA: 125.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.15
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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,10R,13R,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-[2-[2-[2-[2-[3-[(2S,4R)-2-(ethoxymethyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of [(3S,10R,13R,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-[2-[2-[2-[2-[3-[(2S,4R)-2-(ethoxymethyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 70851903) is [(3S,10R,13R,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-[2-[2-[2-[2-[3-[(2S,4R)-2-(ethoxymethyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for [(3S,10R,13R,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-[2-[2-[2-[2-[3-[(2S,4R)-2-(ethoxymethyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for [(3S,10R,13R,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-[2-[2-[2-[2-[3-[(2S,4R)-2-(ethoxymethyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is CCOC[C@@H]1C[C@@H](O)CN1C(=O)CCOCCOCCOCCOCCNC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1.

What is the InChIKey of [(3S,10R,13R,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-[2-[2-[2-[2-[3-[(2S,4R)-2-(ethoxymethyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is VRJURAQOGJZGJF-AOOZRNHWSA-N. The full InChI is InChI=1S/C46H80N2O9/c1-7-52-32-36-30-37(49)31-48(36)43(50)17-21-53-23-25-55-27-28-56-26-24-54-22-20-47-44(51)57-38-15-18-45(5)35(29-38)11-12-39-41-14-13-40(34(4)10-8-9-33(2)3)46(41,6)19-16-42(39)45/h11,33-34,36-42,49H,7-10,12-32H2,1-6H3,(H,47,51)/t34-,36+,37-,38+,39?,40-,41?,42?,45+,46-/m1/s1.

What are the key properties of [(3S,10R,13R,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-[2-[2-[2-[2-[3-[(2S,4R)-2-(ethoxymethyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

[(3S,10R,13R,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-[2-[2-[2-[2-[3-[(2S,4R)-2-(ethoxymethyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 805.15 g/mol, XLogP of 7.58, 24 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,10R,13R,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-[2-[2-[2-[2-[3-[(2S,4R)-2-(ethoxymethyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 70851903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).