(1R,3aS,5aR,5bR,7aR,9S,11aR,13bS)-1-(3-aminoprop-1-en-2-yl)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol

C30H51NO2 — CID 142590555

About (1R,3aS,5aR,5bR,7aR,9S,11aR,13bS)-1-(3-aminoprop-1-en-2-yl)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol

(1R,3aS,5aR,5bR,7aR,9S,11aR,13bS)-1-(3-aminoprop-1-en-2-yl)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol (PubChem CID 142590555) has the molecular formula C30H51NO2 and a molecular weight of 457.74 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,9S,11aR,13bS)-1-(3-aminoprop-1-en-2-yl)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-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,3aS,5aR,5bR,7aR,9S,11aR,13bS)-1-(3-aminoprop-1-en-2-yl)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
• PubChem CID: 142590555
• Molecular Formula: C30H51NO2
• Molecular Weight: 457.74 g/mol
• Exact Mass: 457.39
• IUPAC Name: (1R,3aS,5aR,5bR,7aR,9S,11aR,13bS)-1-(3-aminoprop-1-en-2-yl)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
• SMILES: C=C(CN)[C@@H]1CC[C@]2(CO)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C30H51NO2/c1-19(17-31)20-9-14-30(18-32)16-15-28(5)21(25(20)30)7-8-23-27(4)12-11-24(33)26(2,3)22(27)10-13-29(23,28)6/h20-25,32-33H,1,7-18,31H2,2-6H3/t20-,21?,22-,23?,24-,25+,27-,28+,29+,30+/m0/s1
• InChIKey: KANHOONYHIGPDN-MZTKBMMCSA-N
• XLogP: 5.94
• TPSA: 66.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.74
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
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,3aS,5aR,5bR,7aR,9S,11aR,13bS)-1-(3-aminoprop-1-en-2-yl)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-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,3aS,5aR,5bR,7aR,9S,11aR,13bS)-1-(3-aminoprop-1-en-2-yl)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol (CID 142590555) is (1R,3aS,5aR,5bR,7aR,9S,11aR,13bS)-1-(3-aminoprop-1-en-2-yl)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-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,3aS,5aR,5bR,7aR,9S,11aR,13bS)-1-(3-aminoprop-1-en-2-yl)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-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,3aS,5aR,5bR,7aR,9S,11aR,13bS)-1-(3-aminoprop-1-en-2-yl)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol is C=C(CN)[C@@H]1CC[C@]2(CO)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of (1R,3aS,5aR,5bR,7aR,9S,11aR,13bS)-1-(3-aminoprop-1-en-2-yl)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol?

The InChIKey is KANHOONYHIGPDN-MZTKBMMCSA-N. The full InChI is InChI=1S/C30H51NO2/c1-19(17-31)20-9-14-30(18-32)16-15-28(5)21(25(20)30)7-8-23-27(4)12-11-24(33)26(2,3)22(27)10-13-29(23,28)6/h20-25,32-33H,1,7-18,31H2,2-6H3/t20-,21?,22-,23?,24-,25+,27-,28+,29+,30+/m0/s1.

What are the key properties of (1R,3aS,5aR,5bR,7aR,9S,11aR,13bS)-1-(3-aminoprop-1-en-2-yl)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol?

(1R,3aS,5aR,5bR,7aR,9S,11aR,13bS)-1-(3-aminoprop-1-en-2-yl)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-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 457.74 g/mol, XLogP of 5.94, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5aR,5bR,7aR,9S,11aR,13bS)-1-(3-aminoprop-1-en-2-yl)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-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 142590555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).