(2S)-1-[8-[[(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]oxy]octoxy]-N,N-dimethyl-3-pentoxypropan-2-amine

C45H83NO3 — CID 50991101

About (2S)-1-[8-[[(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]oxy]octoxy]-N,N-dimethyl-3-pentoxypropan-2-amine

(2S)-1-[8-[[(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]oxy]octoxy]-N,N-dimethyl-3-pentoxypropan-2-amine (PubChem CID 50991101) has the molecular formula C45H83NO3 and a molecular weight of 686.16 g/mol. Its IUPAC name is (2S)-1-[8-[[(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]oxy]octoxy]-N,N-dimethyl-3-pentoxypropan-2-amine.

Molecular Properties

• Compound Name: (2S)-1-[8-[[(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]oxy]octoxy]-N,N-dimethyl-3-pentoxypropan-2-amine
• PubChem CID: 50991101
• Molecular Formula: C45H83NO3
• Molecular Weight: 686.16 g/mol
• Exact Mass: 685.64
• IUPAC Name: (2S)-1-[8-[[(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]oxy]octoxy]-N,N-dimethyl-3-pentoxypropan-2-amine
• SMILES: CCCCCOC[C@@H](COCCCCCCCCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)N(C)C
• InChI: InChI=1S/C45H83NO3/c1-9-10-15-29-47-33-38(46(7)8)34-48-30-16-13-11-12-14-17-31-49-39-25-27-44(5)37(32-39)21-22-40-42-24-23-41(36(4)20-18-19-35(2)3)45(42,6)28-26-43(40)44/h21,35-36,38-43H,9-20,22-34H2,1-8H3/t36-,38+,39+,40+,41-,42+,43+,44+,45-/m1/s1
• InChIKey: QIHHYIMDWPOETG-BKIGHGEKSA-N
• XLogP: 11.91
• TPSA: 30.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 24
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.16
LogP ≤ 5	11.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (2S)-1-[8-[[(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]oxy]octoxy]-N,N-dimethyl-3-pentoxypropan-2-amine?

The IUPAC name of (2S)-1-[8-[[(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]oxy]octoxy]-N,N-dimethyl-3-pentoxypropan-2-amine (CID 50991101) is (2S)-1-[8-[[(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]oxy]octoxy]-N,N-dimethyl-3-pentoxypropan-2-amine.

What is the SMILES notation for (2S)-1-[8-[[(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]oxy]octoxy]-N,N-dimethyl-3-pentoxypropan-2-amine?

The canonical SMILES for (2S)-1-[8-[[(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]oxy]octoxy]-N,N-dimethyl-3-pentoxypropan-2-amine is CCCCCOC[C@@H](COCCCCCCCCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)N(C)C.

What is the InChIKey of (2S)-1-[8-[[(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]oxy]octoxy]-N,N-dimethyl-3-pentoxypropan-2-amine?

The InChIKey is QIHHYIMDWPOETG-BKIGHGEKSA-N. The full InChI is InChI=1S/C45H83NO3/c1-9-10-15-29-47-33-38(46(7)8)34-48-30-16-13-11-12-14-17-31-49-39-25-27-44(5)37(32-39)21-22-40-42-24-23-41(36(4)20-18-19-35(2)3)45(42,6)28-26-43(40)44/h21,35-36,38-43H,9-20,22-34H2,1-8H3/t36-,38+,39+,40+,41-,42+,43+,44+,45-/m1/s1.

What are the key properties of (2S)-1-[8-[[(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]oxy]octoxy]-N,N-dimethyl-3-pentoxypropan-2-amine?

(2S)-1-[8-[[(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]oxy]octoxy]-N,N-dimethyl-3-pentoxypropan-2-amine has a molecular weight of 686.16 g/mol, XLogP of 11.91, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[8-[[(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]oxy]octoxy]-N,N-dimethyl-3-pentoxypropan-2-amine is sourced from PubChem (CID 50991101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).