(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[3-(cyclopropylamino)propyl]-5a,5b,8,8,11a-pentamethyl-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-ol

C35H59NO — CID 66764008

About (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[3-(cyclopropylamino)propyl]-5a,5b,8,8,11a-pentamethyl-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-ol

(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[3-(cyclopropylamino)propyl]-5a,5b,8,8,11a-pentamethyl-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-ol (PubChem CID 66764008) has the molecular formula C35H59NO and a molecular weight of 509.86 g/mol. Its IUPAC name is (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[3-(cyclopropylamino)propyl]-5a,5b,8,8,11a-pentamethyl-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-ol.

Molecular Properties

• Compound Name: (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[3-(cyclopropylamino)propyl]-5a,5b,8,8,11a-pentamethyl-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-ol
• PubChem CID: 66764008
• Molecular Formula: C35H59NO
• Molecular Weight: 509.86 g/mol
• Exact Mass: 509.46
• IUPAC Name: (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[3-(cyclopropylamino)propyl]-5a,5b,8,8,11a-pentamethyl-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-ol
• SMILES: C=C(C)[C@@H]1CC[C@]2(CCCNC3CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C35H59NO/c1-23(2)25-13-19-35(16-8-22-36-24-9-10-24)21-20-33(6)26(30(25)35)11-12-28-32(5)17-15-29(37)31(3,4)27(32)14-18-34(28,33)7/h24-30,36-37H,1,8-22H2,2-7H3/t25-,26+,27-,28+,29-,30+,32-,33+,34+,35+/m0/s1
• InChIKey: NMSXFSZTTUAPNQ-HTABHAGSSA-N
• XLogP: 8.54
• TPSA: 32.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.86
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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 (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[3-(cyclopropylamino)propyl]-5a,5b,8,8,11a-pentamethyl-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-ol?

The IUPAC name of (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[3-(cyclopropylamino)propyl]-5a,5b,8,8,11a-pentamethyl-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-ol (CID 66764008) is (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[3-(cyclopropylamino)propyl]-5a,5b,8,8,11a-pentamethyl-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-ol.

What is the SMILES notation for (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[3-(cyclopropylamino)propyl]-5a,5b,8,8,11a-pentamethyl-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-ol?

The canonical SMILES for (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[3-(cyclopropylamino)propyl]-5a,5b,8,8,11a-pentamethyl-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-ol is C=C(C)[C@@H]1CC[C@]2(CCCNC3CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[3-(cyclopropylamino)propyl]-5a,5b,8,8,11a-pentamethyl-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-ol?

The InChIKey is NMSXFSZTTUAPNQ-HTABHAGSSA-N. The full InChI is InChI=1S/C35H59NO/c1-23(2)25-13-19-35(16-8-22-36-24-9-10-24)21-20-33(6)26(30(25)35)11-12-28-32(5)17-15-29(37)31(3,4)27(32)14-18-34(28,33)7/h24-30,36-37H,1,8-22H2,2-7H3/t25-,26+,27-,28+,29-,30+,32-,33+,34+,35+/m0/s1.

What are the key properties of (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[3-(cyclopropylamino)propyl]-5a,5b,8,8,11a-pentamethyl-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-ol?

(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[3-(cyclopropylamino)propyl]-5a,5b,8,8,11a-pentamethyl-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-ol has a molecular weight of 509.86 g/mol, XLogP of 8.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[3-(cyclopropylamino)propyl]-5a,5b,8,8,11a-pentamethyl-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-ol is sourced from PubChem (CID 66764008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).