methyl (2S)-2-[(3S,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2-hydroxypropanoate

C31H52O4 — CID 163012319

About methyl (2S)-2-[(3S,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2-hydroxypropanoate

methyl (2S)-2-[(3S,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2-hydroxypropanoate (PubChem CID 163012319) has the molecular formula C31H52O4 and a molecular weight of 488.75 g/mol. Its IUPAC name is methyl (2S)-2-[(3S,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2-hydroxypropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(3S,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2-hydroxypropanoate
• PubChem CID: 163012319
• Molecular Formula: C31H52O4
• Molecular Weight: 488.75 g/mol
• Exact Mass: 488.39
• IUPAC Name: methyl (2S)-2-[(3S,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2-hydroxypropanoate
• SMILES: COC(=O)[C@@](C)(O)[C@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12
• InChI: InChI=1S/C31H52O4/c1-26(2)21-13-18-30(6)23(28(21,4)16-14-24(26)32)10-9-22-27(3)15-11-20(31(7,34)25(33)35-8)19(27)12-17-29(22,30)5/h19-24,32,34H,9-18H2,1-8H3/t19-,20-,21-,22+,23-,24-,27-,28-,29+,30+,31-/m0/s1
• InChIKey: BJLHPYYBDHEHHB-KTPFISJYSA-N
• XLogP: 6.37
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.75
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3S,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2-hydroxypropanoate?

The IUPAC name of methyl (2S)-2-[(3S,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2-hydroxypropanoate (CID 163012319) is methyl (2S)-2-[(3S,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2-hydroxypropanoate.

What is the SMILES notation for methyl (2S)-2-[(3S,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2-hydroxypropanoate?

The canonical SMILES for methyl (2S)-2-[(3S,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2-hydroxypropanoate is COC(=O)[C@@](C)(O)[C@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12.

What is the InChIKey of methyl (2S)-2-[(3S,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2-hydroxypropanoate?

The InChIKey is BJLHPYYBDHEHHB-KTPFISJYSA-N. The full InChI is InChI=1S/C31H52O4/c1-26(2)21-13-18-30(6)23(28(21,4)16-14-24(26)32)10-9-22-27(3)15-11-20(31(7,34)25(33)35-8)19(27)12-17-29(22,30)5/h19-24,32,34H,9-18H2,1-8H3/t19-,20-,21-,22+,23-,24-,27-,28-,29+,30+,31-/m0/s1.

What are the key properties of methyl (2S)-2-[(3S,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2-hydroxypropanoate?

methyl (2S)-2-[(3S,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2-hydroxypropanoate has a molecular weight of 488.75 g/mol, XLogP of 6.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(3S,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2-hydroxypropanoate is sourced from PubChem (CID 163012319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).