(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-pyridin-2-ylsulfanyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol;(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-pyridin-2-ylsulfonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol

C64H98N2O6S2 — CID 165094730

About (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-pyridin-2-ylsulfanyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol;(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-pyridin-2-ylsulfonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol

(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-pyridin-2-ylsulfanyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol;(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-pyridin-2-ylsulfonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol (PubChem CID 165094730) has the molecular formula C64H98N2O6S2 and a molecular weight of 1055.63 g/mol. Its IUPAC name is (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-pyridin-2-ylsulfanyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol;(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-pyridin-2-ylsulfonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol.

Molecular Properties

• Compound Name: (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-pyridin-2-ylsulfanyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol;(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-pyridin-2-ylsulfonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
• PubChem CID: 165094730
• Molecular Formula: C64H98N2O6S2
• Molecular Weight: 1055.63 g/mol
• Exact Mass: 1054.69
• IUPAC Name: (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-pyridin-2-ylsulfanyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol;(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-pyridin-2-ylsulfonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
• SMILES: CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](S(=O)(=O)c6ccccn6)CC[C@]5(CO)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](Sc6ccccn6)CC[C@]5(CO)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
• InChI: InChI=1S/C32H49NO4S.C32H49NO2S/c1-28(2)23-12-15-31(5)24(29(23,3)14-13-25(28)35)10-9-21-27-22(38(36,37)26-8-6-7-19-33-26)11-16-32(27,20-34)18-17-30(21,31)4;1-28(2)23-12-15-31(5)24(29(23,3)14-13-25(28)35)10-9-21-27-22(36-26-8-6-7-19-33-26)11-16-32(27,20-34)18-17-30(21,31)4/h6-8,19,21-25,27,34-35H,9-18,20H2,1-5H3;6-8,19,21-25,27,34-35H,9-18,20H2,1-5H3/t2*21-,22-,23+,24-,25+,27+,29+,30-,31-,32-/m11/s1
• InChIKey: XHNSEJWHYIZTNX-ZSGVNEBESA-N
• XLogP: 13.40
• TPSA: 140.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1055.63
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-pyridin-2-ylsulfanyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol;(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-pyridin-2-ylsulfonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol?

The IUPAC name of (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-pyridin-2-ylsulfanyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol;(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-pyridin-2-ylsulfonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol (CID 165094730) is (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-pyridin-2-ylsulfanyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol;(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-pyridin-2-ylsulfonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol.

What is the SMILES notation for (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-pyridin-2-ylsulfanyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol;(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-pyridin-2-ylsulfonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol?

The canonical SMILES for (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-pyridin-2-ylsulfanyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol;(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-pyridin-2-ylsulfonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol is CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](S(=O)(=O)c6ccccn6)CC[C@]5(CO)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](Sc6ccccn6)CC[C@]5(CO)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.

What is the InChIKey of (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-pyridin-2-ylsulfanyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol;(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-pyridin-2-ylsulfonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol?

The InChIKey is XHNSEJWHYIZTNX-ZSGVNEBESA-N. The full InChI is InChI=1S/C32H49NO4S.C32H49NO2S/c1-28(2)23-12-15-31(5)24(29(23,3)14-13-25(28)35)10-9-21-27-22(38(36,37)26-8-6-7-19-33-26)11-16-32(27,20-34)18-17-30(21,31)4;1-28(2)23-12-15-31(5)24(29(23,3)14-13-25(28)35)10-9-21-27-22(36-26-8-6-7-19-33-26)11-16-32(27,20-34)18-17-30(21,31)4/h6-8,19,21-25,27,34-35H,9-18,20H2,1-5H3;6-8,19,21-25,27,34-35H,9-18,20H2,1-5H3/t2*21-,22-,23+,24-,25+,27+,29+,30-,31-,32-/m11/s1.

What are the key properties of (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-pyridin-2-ylsulfanyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol;(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-pyridin-2-ylsulfonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol?

(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-pyridin-2-ylsulfanyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol;(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-pyridin-2-ylsulfonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol has a molecular weight of 1055.63 g/mol, XLogP of 13.40, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-pyridin-2-ylsulfanyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol;(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-pyridin-2-ylsulfonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol is sourced from PubChem (CID 165094730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).