[(1R,3aR,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-(dimethylamino)propanoate;hydrochloride

C35H60ClNO2 — CID 173142074

About [(1R,3aR,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-(dimethylamino)propanoate;hydrochloride

[(1R,3aR,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-(dimethylamino)propanoate;hydrochloride (PubChem CID 173142074) has the molecular formula C35H60ClNO2 and a molecular weight of 562.32 g/mol. Its IUPAC name is [(1R,3aR,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-(dimethylamino)propanoate;hydrochloride.

Molecular Properties

• Compound Name: [(1R,3aR,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-(dimethylamino)propanoate;hydrochloride
• PubChem CID: 173142074
• Molecular Formula: C35H60ClNO2
• Molecular Weight: 562.32 g/mol
• Exact Mass: 561.43
• IUPAC Name: [(1R,3aR,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-(dimethylamino)propanoate;hydrochloride
• SMILES: C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](OC(=O)CCN(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.Cl
• InChI: InChI=1S/C35H59NO2.ClH/c1-23(2)24-13-17-32(5)20-21-34(7)25(30(24)32)11-12-27-33(6)18-15-28(38-29(37)16-22-36(9)10)31(3,4)26(33)14-19-35(27,34)8;/h24-28,30H,1,11-22H2,2-10H3;1H/t24-,25+,26-,27?,28-,30+,32+,33-,34+,35+;/m0./s1
• InChIKey: DTJZNHOOUNKTEH-RXTASHRFSA-N
• XLogP: 8.95
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.32
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-(dimethylamino)propanoate;hydrochloride?

The IUPAC name of [(1R,3aR,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-(dimethylamino)propanoate;hydrochloride (CID 173142074) is [(1R,3aR,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-(dimethylamino)propanoate;hydrochloride.

What is the SMILES notation for [(1R,3aR,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-(dimethylamino)propanoate;hydrochloride?

The canonical SMILES for [(1R,3aR,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-(dimethylamino)propanoate;hydrochloride is C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](OC(=O)CCN(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.Cl.

What is the InChIKey of [(1R,3aR,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-(dimethylamino)propanoate;hydrochloride?

The InChIKey is DTJZNHOOUNKTEH-RXTASHRFSA-N. The full InChI is InChI=1S/C35H59NO2.ClH/c1-23(2)24-13-17-32(5)20-21-34(7)25(30(24)32)11-12-27-33(6)18-15-28(38-29(37)16-22-36(9)10)31(3,4)26(33)14-19-35(27,34)8;/h24-28,30H,1,11-22H2,2-10H3;1H/t24-,25+,26-,27?,28-,30+,32+,33-,34+,35+;/m0./s1.

What are the key properties of [(1R,3aR,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-(dimethylamino)propanoate;hydrochloride?

[(1R,3aR,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-(dimethylamino)propanoate;hydrochloride has a molecular weight of 562.32 g/mol, XLogP of 8.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3aR,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-(dimethylamino)propanoate;hydrochloride is sourced from PubChem (CID 173142074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).