methyl 4-acetyloxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylate

C33H54O5 — CID 163012469

About methyl 4-acetyloxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylate

methyl 4-acetyloxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylate (PubChem CID 163012469) has the molecular formula C33H54O5 and a molecular weight of 530.79 g/mol. Its IUPAC name is methyl 4-acetyloxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylate.

Molecular Properties

• Compound Name: methyl 4-acetyloxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylate
• PubChem CID: 163012469
• Molecular Formula: C33H54O5
• Molecular Weight: 530.79 g/mol
• Exact Mass: 530.40
• IUPAC Name: methyl 4-acetyloxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylate
• SMILES: COC(=O)C1(C)CCCC2(C)C1CCC1(C)C2CCC2C3(C)CCC(C(C)(C)O)C3C(OC(C)=O)CC21C
• InChI: InChI=1S/C33H54O5/c1-20(34)38-22-19-33(8)25(30(5)17-13-21(26(22)30)28(2,3)36)12-11-24-29(4)15-10-16-31(6,27(35)37-9)23(29)14-18-32(24,33)7/h21-26,36H,10-19H2,1-9H3
• InChIKey: UXOKIGYYQRXZAI-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.79
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetyloxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylate?

The IUPAC name of methyl 4-acetyloxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylate (CID 163012469) is methyl 4-acetyloxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylate.

What is the SMILES notation for methyl 4-acetyloxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylate?

The canonical SMILES for methyl 4-acetyloxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylate is COC(=O)C1(C)CCCC2(C)C1CCC1(C)C2CCC2C3(C)CCC(C(C)(C)O)C3C(OC(C)=O)CC21C.

What is the InChIKey of methyl 4-acetyloxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylate?

The InChIKey is UXOKIGYYQRXZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54O5/c1-20(34)38-22-19-33(8)25(30(5)17-13-21(26(22)30)28(2,3)36)12-11-24-29(4)15-10-16-31(6,27(35)37-9)23(29)14-18-32(24,33)7/h21-26,36H,10-19H2,1-9H3.

What are the key properties of methyl 4-acetyloxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylate?

methyl 4-acetyloxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylate has a molecular weight of 530.79 g/mol, XLogP of 6.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-acetyloxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylate is sourced from PubChem (CID 163012469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).