methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[3-(dicyclohexylamino)prop-1-ynyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;hydrochloride

C46H74ClNO3 — CID 71526895

About methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[3-(dicyclohexylamino)prop-1-ynyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;hydrochloride

methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[3-(dicyclohexylamino)prop-1-ynyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;hydrochloride (PubChem CID 71526895) has the molecular formula C46H74ClNO3 and a molecular weight of 724.55 g/mol. Its IUPAC name is methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[3-(dicyclohexylamino)prop-1-ynyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[3-(dicyclohexylamino)prop-1-ynyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;hydrochloride
• PubChem CID: 71526895
• Molecular Formula: C46H74ClNO3
• Molecular Weight: 724.55 g/mol
• Exact Mass: 723.54
• IUPAC Name: methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[3-(dicyclohexylamino)prop-1-ynyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;hydrochloride
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@](O)(C#CCN(C6CCCCC6)C6CCCCC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.Cl
• InChI: InChI=1S/C46H73NO3.ClH/c1-32(2)35-22-26-45(40(48)50-8)29-28-43(6)36(39(35)45)20-21-38-42(5)27-30-46(49,41(3,4)37(42)23-25-44(38,43)7)24-15-31-47(33-16-11-9-12-17-33)34-18-13-10-14-19-34;/h33-39,49H,1,9-14,16-23,25-31H2,2-8H3;1H/t35-,36+,37-,38+,39+,42-,43+,44+,45-,46-;/m0./s1
• InChIKey: RBYFKJXHNYZRPK-BYTRGRBVSA-N
• XLogP: 10.94
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.55
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[3-(dicyclohexylamino)prop-1-ynyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;hydrochloride?

The IUPAC name of methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[3-(dicyclohexylamino)prop-1-ynyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;hydrochloride (CID 71526895) is methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[3-(dicyclohexylamino)prop-1-ynyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;hydrochloride.

What is the SMILES notation for methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[3-(dicyclohexylamino)prop-1-ynyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;hydrochloride?

The canonical SMILES for methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[3-(dicyclohexylamino)prop-1-ynyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;hydrochloride is C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@](O)(C#CCN(C6CCCCC6)C6CCCCC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.Cl.

What is the InChIKey of methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[3-(dicyclohexylamino)prop-1-ynyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;hydrochloride?

The InChIKey is RBYFKJXHNYZRPK-BYTRGRBVSA-N. The full InChI is InChI=1S/C46H73NO3.ClH/c1-32(2)35-22-26-45(40(48)50-8)29-28-43(6)36(39(35)45)20-21-38-42(5)27-30-46(49,41(3,4)37(42)23-25-44(38,43)7)24-15-31-47(33-16-11-9-12-17-33)34-18-13-10-14-19-34;/h33-39,49H,1,9-14,16-23,25-31H2,2-8H3;1H/t35-,36+,37-,38+,39+,42-,43+,44+,45-,46-;/m0./s1.

What are the key properties of methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[3-(dicyclohexylamino)prop-1-ynyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;hydrochloride?

methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[3-(dicyclohexylamino)prop-1-ynyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;hydrochloride has a molecular weight of 724.55 g/mol, XLogP of 10.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[3-(dicyclohexylamino)prop-1-ynyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;hydrochloride is sourced from PubChem (CID 71526895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).