[(1R,3aS,5aR,5bR,9S,11aR)-9-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]oxy-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-3a-yl]methanolate

C39H60N2O3 — CID 10218738

About [(1R,3aS,5aR,5bR,9S,11aR)-9-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]oxy-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-3a-yl]methanolate

[(1R,3aS,5aR,5bR,9S,11aR)-9-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]oxy-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-3a-yl]methanolate (PubChem CID 10218738) has the molecular formula C39H60N2O3 and a molecular weight of 604.92 g/mol. Its IUPAC name is [(1R,3aS,5aR,5bR,9S,11aR)-9-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]oxy-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-3a-yl]methanolate.

Molecular Properties

• Compound Name: [(1R,3aS,5aR,5bR,9S,11aR)-9-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]oxy-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-3a-yl]methanolate
• PubChem CID: 10218738
• Molecular Formula: C39H60N2O3
• Molecular Weight: 604.92 g/mol
• Exact Mass: 604.46
• IUPAC Name: [(1R,3aS,5aR,5bR,9S,11aR)-9-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]oxy-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-3a-yl]methanolate
• SMILES: C=C(C)C1CC[C@]2(C[O-])CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OC(=O)C[n+]6ccc(N(C)C)cc6)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C39H60N2O3/c1-26(2)28-12-19-39(25-42)21-20-37(6)29(34(28)39)10-11-31-36(5)17-14-32(35(3,4)30(36)13-18-38(31,37)7)44-33(43)24-41-22-15-27(16-23-41)40(8)9/h15-16,22-23,28-32,34H,1,10-14,17-21,24-25H2,2-9H3/t28?,29?,30?,31?,32-,34?,36-,37+,38+,39+/m0/s1
• InChIKey: NTSBKEXMRBRLJK-QGYKFKFYSA-N
• XLogP: 6.97
• TPSA: 56.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.92
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3aS,5aR,5bR,9S,11aR)-9-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]oxy-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-3a-yl]methanolate?

The IUPAC name of [(1R,3aS,5aR,5bR,9S,11aR)-9-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]oxy-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-3a-yl]methanolate (CID 10218738) is [(1R,3aS,5aR,5bR,9S,11aR)-9-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]oxy-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-3a-yl]methanolate.

What is the SMILES notation for [(1R,3aS,5aR,5bR,9S,11aR)-9-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]oxy-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-3a-yl]methanolate?

The canonical SMILES for [(1R,3aS,5aR,5bR,9S,11aR)-9-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]oxy-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-3a-yl]methanolate is C=C(C)C1CC[C@]2(C[O-])CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OC(=O)C[n+]6ccc(N(C)C)cc6)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of [(1R,3aS,5aR,5bR,9S,11aR)-9-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]oxy-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-3a-yl]methanolate?

The InChIKey is NTSBKEXMRBRLJK-QGYKFKFYSA-N. The full InChI is InChI=1S/C39H60N2O3/c1-26(2)28-12-19-39(25-42)21-20-37(6)29(34(28)39)10-11-31-36(5)17-14-32(35(3,4)30(36)13-18-38(31,37)7)44-33(43)24-41-22-15-27(16-23-41)40(8)9/h15-16,22-23,28-32,34H,1,10-14,17-21,24-25H2,2-9H3/t28?,29?,30?,31?,32-,34?,36-,37+,38+,39+/m0/s1.

What are the key properties of [(1R,3aS,5aR,5bR,9S,11aR)-9-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]oxy-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-3a-yl]methanolate?

[(1R,3aS,5aR,5bR,9S,11aR)-9-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]oxy-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-3a-yl]methanolate has a molecular weight of 604.92 g/mol, XLogP of 6.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3aS,5aR,5bR,9S,11aR)-9-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]oxy-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-3a-yl]methanolate is sourced from PubChem (CID 10218738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).