(1S,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-methoxy-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene

C31H54O — CID 162847303

About (1S,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-methoxy-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene

(1S,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-methoxy-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene (PubChem CID 162847303) has the molecular formula C31H54O and a molecular weight of 442.77 g/mol. Its IUPAC name is (1S,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-methoxy-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene.

Molecular Properties

• Compound Name: (1S,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-methoxy-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene
• PubChem CID: 162847303
• Molecular Formula: C31H54O
• Molecular Weight: 442.77 g/mol
• Exact Mass: 442.42
• IUPAC Name: (1S,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-methoxy-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene
• SMILES: CO[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@H]5[C@H](C(C)C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
• InChI: InChI=1S/C31H54O/c1-20(2)21-12-15-28(5)18-19-30(7)22(26(21)28)10-11-24-29(6)16-14-25(32-9)27(3,4)23(29)13-17-31(24,30)8/h20-26H,10-19H2,1-9H3/t21-,22+,23-,24+,25-,26-,28+,29-,30+,31+/m0/s1
• InChIKey: UYYKFHPGBVRDOB-QMBPLYJUSA-N
• XLogP: 8.76
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.77
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

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

The IUPAC name of (1S,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-methoxy-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene (CID 162847303) is (1S,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-methoxy-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene.

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

The canonical SMILES for (1S,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-methoxy-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene is CO[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@H]5[C@H](C(C)C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.

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

The InChIKey is UYYKFHPGBVRDOB-QMBPLYJUSA-N. The full InChI is InChI=1S/C31H54O/c1-20(2)21-12-15-28(5)18-19-30(7)22(26(21)28)10-11-24-29(6)16-14-25(32-9)27(3,4)23(29)13-17-31(24,30)8/h20-26H,10-19H2,1-9H3/t21-,22+,23-,24+,25-,26-,28+,29-,30+,31+/m0/s1.

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

(1S,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-methoxy-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene has a molecular weight of 442.77 g/mol, XLogP of 8.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-methoxy-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene is sourced from PubChem (CID 162847303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).