(1R,3aS,5aR,5bR,7aR,9S,10S,11aR,11bR,13aR,13bR)-9-hydroxy-10-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-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]chrysene-3a-carboxylic acid

C43H63N5O7 — CID 155809335

About (1R,3aS,5aR,5bR,7aR,9S,10S,11aR,11bR,13aR,13bR)-9-hydroxy-10-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-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]chrysene-3a-carboxylic acid

(1R,3aS,5aR,5bR,7aR,9S,10S,11aR,11bR,13aR,13bR)-9-hydroxy-10-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-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]chrysene-3a-carboxylic acid (PubChem CID 155809335) has the molecular formula C43H63N5O7 and a molecular weight of 762.00 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,9S,10S,11aR,11bR,13aR,13bR)-9-hydroxy-10-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-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]chrysene-3a-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3aS,5aR,5bR,7aR,9S,10S,11aR,11bR,13aR,13bR)-9-hydroxy-10-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-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]chrysene-3a-carboxylic acid
• PubChem CID: 155809335
• Molecular Formula: C43H63N5O7
• Molecular Weight: 762.00 g/mol
• Exact Mass: 761.47
• IUPAC Name: (1R,3aS,5aR,5bR,7aR,9S,10S,11aR,11bR,13aR,13bR)-9-hydroxy-10-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-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]chrysene-3a-carboxylic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](Cc6cn([C@H]7C[C@H](n8cc(C)c(=O)[nH]c8=O)O[C@@H]7CO)nn6)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C43H63N5O7/c1-23(2)27-11-14-43(37(52)53)16-15-41(7)28(34(27)43)9-10-32-40(6)19-25(35(50)39(4,5)31(40)12-13-42(32,41)8)17-26-21-48(46-45-26)29-18-33(55-30(29)22-49)47-20-24(3)36(51)44-38(47)54/h20-21,25,27-35,49-50H,1,9-19,22H2,2-8H3,(H,52,53)(H,44,51,54)/t25-,27+,28-,29+,30-,31+,32-,33-,34-,35+,40+,41-,42-,43+/m1/s1
• InChIKey: BUEIGJCHKKHPIY-DUSJQLEOSA-N
• XLogP: 5.83
• TPSA: 172.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.00
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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,10S,11aR,11bR,13aR,13bR)-9-hydroxy-10-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-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]chrysene-3a-carboxylic acid?

The IUPAC name of (1R,3aS,5aR,5bR,7aR,9S,10S,11aR,11bR,13aR,13bR)-9-hydroxy-10-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-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]chrysene-3a-carboxylic acid (CID 155809335) is (1R,3aS,5aR,5bR,7aR,9S,10S,11aR,11bR,13aR,13bR)-9-hydroxy-10-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-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]chrysene-3a-carboxylic acid.

What is the SMILES notation for (1R,3aS,5aR,5bR,7aR,9S,10S,11aR,11bR,13aR,13bR)-9-hydroxy-10-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-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]chrysene-3a-carboxylic acid?

The canonical SMILES for (1R,3aS,5aR,5bR,7aR,9S,10S,11aR,11bR,13aR,13bR)-9-hydroxy-10-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-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]chrysene-3a-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](Cc6cn([C@H]7C[C@H](n8cc(C)c(=O)[nH]c8=O)O[C@@H]7CO)nn6)[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,10S,11aR,11bR,13aR,13bR)-9-hydroxy-10-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-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]chrysene-3a-carboxylic acid?

The InChIKey is BUEIGJCHKKHPIY-DUSJQLEOSA-N. The full InChI is InChI=1S/C43H63N5O7/c1-23(2)27-11-14-43(37(52)53)16-15-41(7)28(34(27)43)9-10-32-40(6)19-25(35(50)39(4,5)31(40)12-13-42(32,41)8)17-26-21-48(46-45-26)29-18-33(55-30(29)22-49)47-20-24(3)36(51)44-38(47)54/h20-21,25,27-35,49-50H,1,9-19,22H2,2-8H3,(H,52,53)(H,44,51,54)/t25-,27+,28-,29+,30-,31+,32-,33-,34-,35+,40+,41-,42-,43+/m1/s1.

What are the key properties of (1R,3aS,5aR,5bR,7aR,9S,10S,11aR,11bR,13aR,13bR)-9-hydroxy-10-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-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]chrysene-3a-carboxylic acid?

(1R,3aS,5aR,5bR,7aR,9S,10S,11aR,11bR,13aR,13bR)-9-hydroxy-10-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-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]chrysene-3a-carboxylic acid has a molecular weight of 762.00 g/mol, XLogP of 5.83, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5aR,5bR,7aR,9S,10S,11aR,11bR,13aR,13bR)-9-hydroxy-10-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-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]chrysene-3a-carboxylic acid is sourced from PubChem (CID 155809335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).