(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[1,4-dithian-2-yl(hydroxy)methyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one

C34H54O3S2 — CID 130395447

About (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[1,4-dithian-2-yl(hydroxy)methyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one

(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[1,4-dithian-2-yl(hydroxy)methyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one (PubChem CID 130395447) has the molecular formula C34H54O3S2 and a molecular weight of 574.94 g/mol. Its IUPAC name is (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[1,4-dithian-2-yl(hydroxy)methyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one.

Molecular Properties

• Compound Name: (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[1,4-dithian-2-yl(hydroxy)methyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one
• PubChem CID: 130395447
• Molecular Formula: C34H54O3S2
• Molecular Weight: 574.94 g/mol
• Exact Mass: 574.35
• IUPAC Name: (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[1,4-dithian-2-yl(hydroxy)methyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one
• SMILES: CC(C)C1=C2[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@@]2(C(O)C2CSCCS2)CC1=O
• InChI: InChI=1S/C34H54O3S2/c1-20(2)27-22(35)18-34(29(37)23-19-38-16-17-39-23)15-14-32(6)21(28(27)34)8-9-25-31(5)12-11-26(36)30(3,4)24(31)10-13-33(25,32)7/h20-21,23-26,29,36-37H,8-19H2,1-7H3/t21-,23?,24+,25-,26+,29?,31+,32-,33-,34-/m1/s1
• InChIKey: XGRPPLPLKWUJAH-XPNATEIUSA-N
• XLogP: 7.54
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.94
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[1,4-dithian-2-yl(hydroxy)methyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one?

The IUPAC name of (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[1,4-dithian-2-yl(hydroxy)methyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one (CID 130395447) is (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[1,4-dithian-2-yl(hydroxy)methyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one.

What is the SMILES notation for (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[1,4-dithian-2-yl(hydroxy)methyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one?

The canonical SMILES for (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[1,4-dithian-2-yl(hydroxy)methyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one is CC(C)C1=C2[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@@]2(C(O)C2CSCCS2)CC1=O.

What is the InChIKey of (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[1,4-dithian-2-yl(hydroxy)methyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one?

The InChIKey is XGRPPLPLKWUJAH-XPNATEIUSA-N. The full InChI is InChI=1S/C34H54O3S2/c1-20(2)27-22(35)18-34(29(37)23-19-38-16-17-39-23)15-14-32(6)21(28(27)34)8-9-25-31(5)12-11-26(36)30(3,4)24(31)10-13-33(25,32)7/h20-21,23-26,29,36-37H,8-19H2,1-7H3/t21-,23?,24+,25-,26+,29?,31+,32-,33-,34-/m1/s1.

What are the key properties of (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[1,4-dithian-2-yl(hydroxy)methyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one?

(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[1,4-dithian-2-yl(hydroxy)methyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one has a molecular weight of 574.94 g/mol, XLogP of 7.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[1,4-dithian-2-yl(hydroxy)methyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one is sourced from PubChem (CID 130395447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).