(1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bS)-9-(cyclopropylcarbamoyloxy)-5a,5b,8,8,11a-pentamethyl-1-[(2S)-2-methyloxiran-2-yl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

C34H53NO5 — CID 164628005

About (1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bS)-9-(cyclopropylcarbamoyloxy)-5a,5b,8,8,11a-pentamethyl-1-[(2S)-2-methyloxiran-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,9R,11aR,11bR,13aR,13bS)-9-(cyclopropylcarbamoyloxy)-5a,5b,8,8,11a-pentamethyl-1-[(2S)-2-methyloxiran-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 164628005) has the molecular formula C34H53NO5 and a molecular weight of 555.80 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bS)-9-(cyclopropylcarbamoyloxy)-5a,5b,8,8,11a-pentamethyl-1-[(2S)-2-methyloxiran-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,9R,11aR,11bR,13aR,13bS)-9-(cyclopropylcarbamoyloxy)-5a,5b,8,8,11a-pentamethyl-1-[(2S)-2-methyloxiran-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: 164628005
• Molecular Formula: C34H53NO5
• Molecular Weight: 555.80 g/mol
• Exact Mass: 555.39
• IUPAC Name: (1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bS)-9-(cyclopropylcarbamoyloxy)-5a,5b,8,8,11a-pentamethyl-1-[(2S)-2-methyloxiran-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: CC1(C)[C@H](OC(=O)NC2CC2)CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H]([C@@]6(C)CO6)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
• InChI: InChI=1S/C34H53NO5/c1-29(2)23-12-15-32(5)24(30(23,3)14-13-25(29)40-28(38)35-20-7-8-20)10-9-21-26-22(33(6)19-39-33)11-16-34(26,27(36)37)18-17-31(21,32)4/h20-26H,7-19H2,1-6H3,(H,35,38)(H,36,37)/t21-,22-,23+,24-,25-,26+,30+,31-,32-,33-,34+/m1/s1
• InChIKey: OUYBVEIQLOSTIF-VUCIFUNASA-N
• XLogP: 7.20
• TPSA: 88.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.80
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bS)-9-(cyclopropylcarbamoyloxy)-5a,5b,8,8,11a-pentamethyl-1-[(2S)-2-methyloxiran-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,9R,11aR,11bR,13aR,13bS)-9-(cyclopropylcarbamoyloxy)-5a,5b,8,8,11a-pentamethyl-1-[(2S)-2-methyloxiran-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 164628005) is (1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bS)-9-(cyclopropylcarbamoyloxy)-5a,5b,8,8,11a-pentamethyl-1-[(2S)-2-methyloxiran-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,9R,11aR,11bR,13aR,13bS)-9-(cyclopropylcarbamoyloxy)-5a,5b,8,8,11a-pentamethyl-1-[(2S)-2-methyloxiran-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,9R,11aR,11bR,13aR,13bS)-9-(cyclopropylcarbamoyloxy)-5a,5b,8,8,11a-pentamethyl-1-[(2S)-2-methyloxiran-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 CC1(C)[C@H](OC(=O)NC2CC2)CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H]([C@@]6(C)CO6)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.

What is the InChIKey of (1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bS)-9-(cyclopropylcarbamoyloxy)-5a,5b,8,8,11a-pentamethyl-1-[(2S)-2-methyloxiran-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 OUYBVEIQLOSTIF-VUCIFUNASA-N. The full InChI is InChI=1S/C34H53NO5/c1-29(2)23-12-15-32(5)24(30(23,3)14-13-25(29)40-28(38)35-20-7-8-20)10-9-21-26-22(33(6)19-39-33)11-16-34(26,27(36)37)18-17-31(21,32)4/h20-26H,7-19H2,1-6H3,(H,35,38)(H,36,37)/t21-,22-,23+,24-,25-,26+,30+,31-,32-,33-,34+/m1/s1.

What are the key properties of (1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bS)-9-(cyclopropylcarbamoyloxy)-5a,5b,8,8,11a-pentamethyl-1-[(2S)-2-methyloxiran-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,9R,11aR,11bR,13aR,13bS)-9-(cyclopropylcarbamoyloxy)-5a,5b,8,8,11a-pentamethyl-1-[(2S)-2-methyloxiran-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 555.80 g/mol, XLogP of 7.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bS)-9-(cyclopropylcarbamoyloxy)-5a,5b,8,8,11a-pentamethyl-1-[(2S)-2-methyloxiran-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 164628005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).