cis-(1R,3S)-3-[(3S)-2-[(3R,5R,8R,9R,10R,13S,14R,15R)-13-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-propan-2-ylimidazol-2-yl]pyrrolidine-1-carbonyl]-9,10-dimethyl-15-prop-1-en-2-yl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-2-methylheptan-3-yl]oxycarbonyl-2,2-dimethylcyclobutane-1-carboxylic acid

C53H86N4O5 — CID 129124861

About cis-(1R,3S)-3-[(3S)-2-[(3R,5R,8R,9R,10R,13S,14R,15R)-13-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-propan-2-ylimidazol-2-yl]pyrrolidine-1-carbonyl]-9,10-dimethyl-15-prop-1-en-2-yl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-2-methylheptan-3-yl]oxycarbonyl-2,2-dimethylcyclobutane-1-carboxylic acid

cis-(1R,3S)-3-[(3S)-2-[(3R,5R,8R,9R,10R,13S,14R,15R)-13-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-propan-2-ylimidazol-2-yl]pyrrolidine-1-carbonyl]-9,10-dimethyl-15-prop-1-en-2-yl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-2-methylheptan-3-yl]oxycarbonyl-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 129124861) has the molecular formula C53H86N4O5 and a molecular weight of 859.29 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(3S)-2-[(3R,5R,8R,9R,10R,13S,14R,15R)-13-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-propan-2-ylimidazol-2-yl]pyrrolidine-1-carbonyl]-9,10-dimethyl-15-prop-1-en-2-yl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-2-methylheptan-3-yl]oxycarbonyl-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,3S)-3-[(3S)-2-[(3R,5R,8R,9R,10R,13S,14R,15R)-13-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-propan-2-ylimidazol-2-yl]pyrrolidine-1-carbonyl]-9,10-dimethyl-15-prop-1-en-2-yl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-2-methylheptan-3-yl]oxycarbonyl-2,2-dimethylcyclobutane-1-carboxylic acid
• PubChem CID: 129124861
• Molecular Formula: C53H86N4O5
• Molecular Weight: 859.29 g/mol
• Exact Mass: 858.66
• IUPAC Name: cis-(1R,3S)-3-[(3S)-2-[(3R,5R,8R,9R,10R,13S,14R,15R)-13-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-propan-2-ylimidazol-2-yl]pyrrolidine-1-carbonyl]-9,10-dimethyl-15-prop-1-en-2-yl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-2-methylheptan-3-yl]oxycarbonyl-2,2-dimethylcyclobutane-1-carboxylic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)N3CCC[C@H]3c3nc(C(C)C)cn3CCN(C)C)CC[C@]3(C)[C@H](CC[C@@H]4C[C@H](C(C)(C)[C@H](CCCC)OC(=O)[C@H]5C[C@@H](C(=O)O)C5(C)C)CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C53H86N4O5/c1-14-15-18-43(62-47(60)40-31-39(46(58)59)50(40,8)9)49(6,7)35-21-23-51(10)36(30-35)19-20-38-44-37(33(2)3)22-24-53(44,26-25-52(38,51)11)48(61)57-27-16-17-42(57)45-54-41(34(4)5)32-56(45)29-28-55(12)13/h32,34-40,42-44H,2,14-31H2,1,3-13H3,(H,58,59)/t35-,36-,37+,38-,39+,40-,42+,43+,44-,51-,52-,53+/m1/s1
• InChIKey: ZYBKSHQAURWQKI-AIPWBCAQSA-N
• XLogP: 11.33
• TPSA: 104.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.29
LogP ≤ 5	11.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(3S)-2-[(3R,5R,8R,9R,10R,13S,14R,15R)-13-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-propan-2-ylimidazol-2-yl]pyrrolidine-1-carbonyl]-9,10-dimethyl-15-prop-1-en-2-yl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-2-methylheptan-3-yl]oxycarbonyl-2,2-dimethylcyclobutane-1-carboxylic acid?

The IUPAC name of cis-(1R,3S)-3-[(3S)-2-[(3R,5R,8R,9R,10R,13S,14R,15R)-13-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-propan-2-ylimidazol-2-yl]pyrrolidine-1-carbonyl]-9,10-dimethyl-15-prop-1-en-2-yl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-2-methylheptan-3-yl]oxycarbonyl-2,2-dimethylcyclobutane-1-carboxylic acid (CID 129124861) is cis-(1R,3S)-3-[(3S)-2-[(3R,5R,8R,9R,10R,13S,14R,15R)-13-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-propan-2-ylimidazol-2-yl]pyrrolidine-1-carbonyl]-9,10-dimethyl-15-prop-1-en-2-yl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-2-methylheptan-3-yl]oxycarbonyl-2,2-dimethylcyclobutane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,3S)-3-[(3S)-2-[(3R,5R,8R,9R,10R,13S,14R,15R)-13-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-propan-2-ylimidazol-2-yl]pyrrolidine-1-carbonyl]-9,10-dimethyl-15-prop-1-en-2-yl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-2-methylheptan-3-yl]oxycarbonyl-2,2-dimethylcyclobutane-1-carboxylic acid?

The canonical SMILES for cis-(1R,3S)-3-[(3S)-2-[(3R,5R,8R,9R,10R,13S,14R,15R)-13-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-propan-2-ylimidazol-2-yl]pyrrolidine-1-carbonyl]-9,10-dimethyl-15-prop-1-en-2-yl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-2-methylheptan-3-yl]oxycarbonyl-2,2-dimethylcyclobutane-1-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)N3CCC[C@H]3c3nc(C(C)C)cn3CCN(C)C)CC[C@]3(C)[C@H](CC[C@@H]4C[C@H](C(C)(C)[C@H](CCCC)OC(=O)[C@H]5C[C@@H](C(=O)O)C5(C)C)CC[C@]43C)[C@@H]12.

What is the InChIKey of cis-(1R,3S)-3-[(3S)-2-[(3R,5R,8R,9R,10R,13S,14R,15R)-13-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-propan-2-ylimidazol-2-yl]pyrrolidine-1-carbonyl]-9,10-dimethyl-15-prop-1-en-2-yl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-2-methylheptan-3-yl]oxycarbonyl-2,2-dimethylcyclobutane-1-carboxylic acid?

The InChIKey is ZYBKSHQAURWQKI-AIPWBCAQSA-N. The full InChI is InChI=1S/C53H86N4O5/c1-14-15-18-43(62-47(60)40-31-39(46(58)59)50(40,8)9)49(6,7)35-21-23-51(10)36(30-35)19-20-38-44-37(33(2)3)22-24-53(44,26-25-52(38,51)11)48(61)57-27-16-17-42(57)45-54-41(34(4)5)32-56(45)29-28-55(12)13/h32,34-40,42-44H,2,14-31H2,1,3-13H3,(H,58,59)/t35-,36-,37+,38-,39+,40-,42+,43+,44-,51-,52-,53+/m1/s1.

What are the key properties of cis-(1R,3S)-3-[(3S)-2-[(3R,5R,8R,9R,10R,13S,14R,15R)-13-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-propan-2-ylimidazol-2-yl]pyrrolidine-1-carbonyl]-9,10-dimethyl-15-prop-1-en-2-yl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-2-methylheptan-3-yl]oxycarbonyl-2,2-dimethylcyclobutane-1-carboxylic acid?

cis-(1R,3S)-3-[(3S)-2-[(3R,5R,8R,9R,10R,13S,14R,15R)-13-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-propan-2-ylimidazol-2-yl]pyrrolidine-1-carbonyl]-9,10-dimethyl-15-prop-1-en-2-yl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-2-methylheptan-3-yl]oxycarbonyl-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 859.29 g/mol, XLogP of 11.33, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[(3S)-2-[(3R,5R,8R,9R,10R,13S,14R,15R)-13-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-propan-2-ylimidazol-2-yl]pyrrolidine-1-carbonyl]-9,10-dimethyl-15-prop-1-en-2-yl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-2-methylheptan-3-yl]oxycarbonyl-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 129124861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).