3a-(1-methoxybutoxymethyl)-5b,8,11a-trimethyl-9-nitroso-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene;ethane;prop-1-ene

C37H69NO3 — CID 143591415

About 3a-(1-methoxybutoxymethyl)-5b,8,11a-trimethyl-9-nitroso-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene;ethane;prop-1-ene

3a-(1-methoxybutoxymethyl)-5b,8,11a-trimethyl-9-nitroso-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene;ethane;prop-1-ene (PubChem CID 143591415) has the molecular formula C37H69NO3 and a molecular weight of 575.96 g/mol. Its IUPAC name is 3a-(1-methoxybutoxymethyl)-5b,8,11a-trimethyl-9-nitroso-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene;ethane;prop-1-ene.

Molecular Properties

• Compound Name: 3a-(1-methoxybutoxymethyl)-5b,8,11a-trimethyl-9-nitroso-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene;ethane;prop-1-ene
• PubChem CID: 143591415
• Molecular Formula: C37H69NO3
• Molecular Weight: 575.96 g/mol
• Exact Mass: 575.53
• IUPAC Name: 3a-(1-methoxybutoxymethyl)-5b,8,11a-trimethyl-9-nitroso-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene;ethane;prop-1-ene
• SMILES: C=CC.CC.CC.CCCC(OC)OCC12CCCC1C1CCC3C4(C)CCC(N=O)C(C)C4CCC3(C)C1CC2
• InChI: InChI=1S/C30H51NO3.C3H6.2C2H6/c1-6-8-27(33-5)34-19-30-15-7-9-24(30)21-10-11-26-28(3)17-14-25(31-32)20(2)22(28)12-16-29(26,4)23(21)13-18-30;1-3-2;2*1-2/h20-27H,6-19H2,1-5H3;3H,1H2,2H3;2*1-2H3
• InChIKey: OORQCBJXUAXPFW-UHFFFAOYSA-N
• XLogP: 11.23
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.96
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3a-(1-methoxybutoxymethyl)-5b,8,11a-trimethyl-9-nitroso-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene;ethane;prop-1-ene?

The IUPAC name of 3a-(1-methoxybutoxymethyl)-5b,8,11a-trimethyl-9-nitroso-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene;ethane;prop-1-ene (CID 143591415) is 3a-(1-methoxybutoxymethyl)-5b,8,11a-trimethyl-9-nitroso-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene;ethane;prop-1-ene.

What is the SMILES notation for 3a-(1-methoxybutoxymethyl)-5b,8,11a-trimethyl-9-nitroso-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene;ethane;prop-1-ene?

The canonical SMILES for 3a-(1-methoxybutoxymethyl)-5b,8,11a-trimethyl-9-nitroso-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene;ethane;prop-1-ene is C=CC.CC.CC.CCCC(OC)OCC12CCCC1C1CCC3C4(C)CCC(N=O)C(C)C4CCC3(C)C1CC2.

What is the InChIKey of 3a-(1-methoxybutoxymethyl)-5b,8,11a-trimethyl-9-nitroso-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene;ethane;prop-1-ene?

The InChIKey is OORQCBJXUAXPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51NO3.C3H6.2C2H6/c1-6-8-27(33-5)34-19-30-15-7-9-24(30)21-10-11-26-28(3)17-14-25(31-32)20(2)22(28)12-16-29(26,4)23(21)13-18-30;1-3-2;2*1-2/h20-27H,6-19H2,1-5H3;3H,1H2,2H3;2*1-2H3.

What are the key properties of 3a-(1-methoxybutoxymethyl)-5b,8,11a-trimethyl-9-nitroso-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene;ethane;prop-1-ene?

3a-(1-methoxybutoxymethyl)-5b,8,11a-trimethyl-9-nitroso-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene;ethane;prop-1-ene has a molecular weight of 575.96 g/mol, XLogP of 11.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3a-(1-methoxybutoxymethyl)-5b,8,11a-trimethyl-9-nitroso-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene;ethane;prop-1-ene is sourced from PubChem (CID 143591415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).