[3-[[3-[[(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]amino]-3-oxopropyl]amino]-3-oxopropyl] N-(9H-fluoren-9-ylmethyl)carbamate

C48H67N3O4 — CID 123155072

About [3-[[3-[[(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]amino]-3-oxopropyl]amino]-3-oxopropyl] N-(9H-fluoren-9-ylmethyl)carbamate

[3-[[3-[[(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]amino]-3-oxopropyl]amino]-3-oxopropyl] N-(9H-fluoren-9-ylmethyl)carbamate (PubChem CID 123155072) has the molecular formula C48H67N3O4 and a molecular weight of 750.08 g/mol. Its IUPAC name is [3-[[3-[[(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]amino]-3-oxopropyl]amino]-3-oxopropyl] N-(9H-fluoren-9-ylmethyl)carbamate.

Molecular Properties

• Compound Name: [3-[[3-[[(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]amino]-3-oxopropyl]amino]-3-oxopropyl] N-(9H-fluoren-9-ylmethyl)carbamate
• PubChem CID: 123155072
• Molecular Formula: C48H67N3O4
• Molecular Weight: 750.08 g/mol
• Exact Mass: 749.51
• IUPAC Name: [3-[[3-[[(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]amino]-3-oxopropyl]amino]-3-oxopropyl] N-(9H-fluoren-9-ylmethyl)carbamate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](NC(=O)CCNC(=O)CCOC(=O)NCC5c6ccccc6-c6ccccc65)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C48H67N3O4/c1-31(2)11-10-12-32(3)41-19-20-42-39-18-17-33-29-34(21-25-47(33,4)43(39)22-26-48(41,42)5)51-45(53)23-27-49-44(52)24-28-55-46(54)50-30-40-37-15-8-6-13-35(37)36-14-7-9-16-38(36)40/h6-9,13-17,31-32,34,39-43H,10-12,18-30H2,1-5H3,(H,49,52)(H,50,54)(H,51,53)/t32-,34+,39?,41-,42?,43?,47+,48-/m1/s1
• InChIKey: VHDUXEBMFHPIER-CUUJZFBXSA-N
• XLogP: 9.95
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.08
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[[(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]amino]-3-oxopropyl]amino]-3-oxopropyl] N-(9H-fluoren-9-ylmethyl)carbamate?

The IUPAC name of [3-[[3-[[(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]amino]-3-oxopropyl]amino]-3-oxopropyl] N-(9H-fluoren-9-ylmethyl)carbamate (CID 123155072) is [3-[[3-[[(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]amino]-3-oxopropyl]amino]-3-oxopropyl] N-(9H-fluoren-9-ylmethyl)carbamate.

What is the SMILES notation for [3-[[3-[[(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]amino]-3-oxopropyl]amino]-3-oxopropyl] N-(9H-fluoren-9-ylmethyl)carbamate?

The canonical SMILES for [3-[[3-[[(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]amino]-3-oxopropyl]amino]-3-oxopropyl] N-(9H-fluoren-9-ylmethyl)carbamate is CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](NC(=O)CCNC(=O)CCOC(=O)NCC5c6ccccc6-c6ccccc65)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of [3-[[3-[[(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]amino]-3-oxopropyl]amino]-3-oxopropyl] N-(9H-fluoren-9-ylmethyl)carbamate?

The InChIKey is VHDUXEBMFHPIER-CUUJZFBXSA-N. The full InChI is InChI=1S/C48H67N3O4/c1-31(2)11-10-12-32(3)41-19-20-42-39-18-17-33-29-34(21-25-47(33,4)43(39)22-26-48(41,42)5)51-45(53)23-27-49-44(52)24-28-55-46(54)50-30-40-37-15-8-6-13-35(37)36-14-7-9-16-38(36)40/h6-9,13-17,31-32,34,39-43H,10-12,18-30H2,1-5H3,(H,49,52)(H,50,54)(H,51,53)/t32-,34+,39?,41-,42?,43?,47+,48-/m1/s1.

What are the key properties of [3-[[3-[[(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]amino]-3-oxopropyl]amino]-3-oxopropyl] N-(9H-fluoren-9-ylmethyl)carbamate?

[3-[[3-[[(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]amino]-3-oxopropyl]amino]-3-oxopropyl] N-(9H-fluoren-9-ylmethyl)carbamate has a molecular weight of 750.08 g/mol, XLogP of 9.95, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[[(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]amino]-3-oxopropyl]amino]-3-oxopropyl] N-(9H-fluoren-9-ylmethyl)carbamate is sourced from PubChem (CID 123155072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).