[(3S,8S,9S,10R,13R,14S)-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-[3-[2-[2-[2-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]ethoxy]ethoxy]ethoxy]propyl]carbamate

C44H79NO8 — CID 155649767

About [(3S,8S,9S,10R,13R,14S)-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-[3-[2-[2-[2-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]ethoxy]ethoxy]ethoxy]propyl]carbamate

[(3S,8S,9S,10R,13R,14S)-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-[3-[2-[2-[2-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]ethoxy]ethoxy]ethoxy]propyl]carbamate (PubChem CID 155649767) has the molecular formula C44H79NO8 and a molecular weight of 750.11 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13R,14S)-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-[3-[2-[2-[2-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]ethoxy]ethoxy]ethoxy]propyl]carbamate.

Molecular Properties

• Compound Name: [(3S,8S,9S,10R,13R,14S)-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-[3-[2-[2-[2-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]ethoxy]ethoxy]ethoxy]propyl]carbamate
• PubChem CID: 155649767
• Molecular Formula: C44H79NO8
• Molecular Weight: 750.11 g/mol
• Exact Mass: 749.58
• IUPAC Name: [(3S,8S,9S,10R,13R,14S)-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-[3-[2-[2-[2-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]ethoxy]ethoxy]ethoxy]propyl]carbamate
• SMILES: CC(C)CCC[C@@H](C)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCCCOCCOCCOCCOCC(O)COC(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C44H79NO8/c1-32(2)11-9-12-33(3)38-15-16-39-37-14-13-34-29-36(17-19-43(34,7)40(37)18-20-44(38,39)8)53-41(47)45-21-10-22-48-23-24-49-25-26-50-27-28-51-30-35(46)31-52-42(4,5)6/h13,32-33,35-40,46H,9-12,14-31H2,1-8H3,(H,45,47)/t33-,35?,36+,37+,38?,39+,40+,43+,44-/m1/s1
• InChIKey: ULKAGVPBYCZNNK-XZDKOGOKSA-N
• XLogP: 8.76
• TPSA: 104.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.11
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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)-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-[3-[2-[2-[2-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]ethoxy]ethoxy]ethoxy]propyl]carbamate?

The IUPAC name of [(3S,8S,9S,10R,13R,14S)-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-[3-[2-[2-[2-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]ethoxy]ethoxy]ethoxy]propyl]carbamate (CID 155649767) is [(3S,8S,9S,10R,13R,14S)-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-[3-[2-[2-[2-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]ethoxy]ethoxy]ethoxy]propyl]carbamate.

What is the SMILES notation for [(3S,8S,9S,10R,13R,14S)-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-[3-[2-[2-[2-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]ethoxy]ethoxy]ethoxy]propyl]carbamate?

The canonical SMILES for [(3S,8S,9S,10R,13R,14S)-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-[3-[2-[2-[2-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]ethoxy]ethoxy]ethoxy]propyl]carbamate is CC(C)CCC[C@@H](C)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCCCOCCOCCOCCOCC(O)COC(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(3S,8S,9S,10R,13R,14S)-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-[3-[2-[2-[2-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]ethoxy]ethoxy]ethoxy]propyl]carbamate?

The InChIKey is ULKAGVPBYCZNNK-XZDKOGOKSA-N. The full InChI is InChI=1S/C44H79NO8/c1-32(2)11-9-12-33(3)38-15-16-39-37-14-13-34-29-36(17-19-43(34,7)40(37)18-20-44(38,39)8)53-41(47)45-21-10-22-48-23-24-49-25-26-50-27-28-51-30-35(46)31-52-42(4,5)6/h13,32-33,35-40,46H,9-12,14-31H2,1-8H3,(H,45,47)/t33-,35?,36+,37+,38?,39+,40+,43+,44-/m1/s1.

What are the key properties of [(3S,8S,9S,10R,13R,14S)-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-[3-[2-[2-[2-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]ethoxy]ethoxy]ethoxy]propyl]carbamate?

[(3S,8S,9S,10R,13R,14S)-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-[3-[2-[2-[2-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]ethoxy]ethoxy]ethoxy]propyl]carbamate has a molecular weight of 750.11 g/mol, XLogP of 8.76, 23 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9S,10R,13R,14S)-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-[3-[2-[2-[2-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]ethoxy]ethoxy]ethoxy]propyl]carbamate is sourced from PubChem (CID 155649767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).