(8R,9S,13S,14S,15R)-2-ethyl-3-hydroxy-13-methyl-15-[5-(5-methyl-1,3-thiazol-2-yl)-4-oxopentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C29H37NO3S — CID 58115442

About (8R,9S,13S,14S,15R)-2-ethyl-3-hydroxy-13-methyl-15-[5-(5-methyl-1,3-thiazol-2-yl)-4-oxopentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S,15R)-2-ethyl-3-hydroxy-13-methyl-15-[5-(5-methyl-1,3-thiazol-2-yl)-4-oxopentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 58115442) has the molecular formula C29H37NO3S and a molecular weight of 479.69 g/mol. Its IUPAC name is (8R,9S,13S,14S,15R)-2-ethyl-3-hydroxy-13-methyl-15-[5-(5-methyl-1,3-thiazol-2-yl)-4-oxopentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (8R,9S,13S,14S,15R)-2-ethyl-3-hydroxy-13-methyl-15-[5-(5-methyl-1,3-thiazol-2-yl)-4-oxopentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
• PubChem CID: 58115442
• Molecular Formula: C29H37NO3S
• Molecular Weight: 479.69 g/mol
• Exact Mass: 479.25
• IUPAC Name: (8R,9S,13S,14S,15R)-2-ethyl-3-hydroxy-13-methyl-15-[5-(5-methyl-1,3-thiazol-2-yl)-4-oxopentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
• SMILES: CCc1cc2c(cc1O)CC[C@H]1[C@@H]3[C@H](CCCC(=O)Cc4ncc(C)s4)CC(=O)[C@@]3(C)CC[C@H]21
• InChI: InChI=1S/C29H37NO3S/c1-4-18-12-24-19(13-25(18)32)8-9-23-22(24)10-11-29(3)26(33)14-20(28(23)29)6-5-7-21(31)15-27-30-16-17(2)34-27/h12-13,16,20,22-23,28,32H,4-11,14-15H2,1-3H3/t20-,22+,23-,28+,29-/m1/s1
• InChIKey: WHEKDEUGTNFFSE-ZWZPVGNCSA-N
• XLogP: 6.35
• TPSA: 67.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.69
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,15R)-2-ethyl-3-hydroxy-13-methyl-15-[5-(5-methyl-1,3-thiazol-2-yl)-4-oxopentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The IUPAC name of (8R,9S,13S,14S,15R)-2-ethyl-3-hydroxy-13-methyl-15-[5-(5-methyl-1,3-thiazol-2-yl)-4-oxopentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 58115442) is (8R,9S,13S,14S,15R)-2-ethyl-3-hydroxy-13-methyl-15-[5-(5-methyl-1,3-thiazol-2-yl)-4-oxopentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

What is the SMILES notation for (8R,9S,13S,14S,15R)-2-ethyl-3-hydroxy-13-methyl-15-[5-(5-methyl-1,3-thiazol-2-yl)-4-oxopentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The canonical SMILES for (8R,9S,13S,14S,15R)-2-ethyl-3-hydroxy-13-methyl-15-[5-(5-methyl-1,3-thiazol-2-yl)-4-oxopentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is CCc1cc2c(cc1O)CC[C@H]1[C@@H]3[C@H](CCCC(=O)Cc4ncc(C)s4)CC(=O)[C@@]3(C)CC[C@H]21.

What is the InChIKey of (8R,9S,13S,14S,15R)-2-ethyl-3-hydroxy-13-methyl-15-[5-(5-methyl-1,3-thiazol-2-yl)-4-oxopentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The InChIKey is WHEKDEUGTNFFSE-ZWZPVGNCSA-N. The full InChI is InChI=1S/C29H37NO3S/c1-4-18-12-24-19(13-25(18)32)8-9-23-22(24)10-11-29(3)26(33)14-20(28(23)29)6-5-7-21(31)15-27-30-16-17(2)34-27/h12-13,16,20,22-23,28,32H,4-11,14-15H2,1-3H3/t20-,22+,23-,28+,29-/m1/s1.

What are the key properties of (8R,9S,13S,14S,15R)-2-ethyl-3-hydroxy-13-methyl-15-[5-(5-methyl-1,3-thiazol-2-yl)-4-oxopentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

(8R,9S,13S,14S,15R)-2-ethyl-3-hydroxy-13-methyl-15-[5-(5-methyl-1,3-thiazol-2-yl)-4-oxopentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 479.69 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13S,14S,15R)-2-ethyl-3-hydroxy-13-methyl-15-[5-(5-methyl-1,3-thiazol-2-yl)-4-oxopentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 58115442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).