(E)-3-[(3R,6S,9S,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-1-ene-1-sulfinamide

C24H41NO2S — CID 145090246

About (E)-3-[(3R,6S,9S,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-1-ene-1-sulfinamide

(E)-3-[(3R,6S,9S,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-1-ene-1-sulfinamide (PubChem CID 145090246) has the molecular formula C24H41NO2S and a molecular weight of 407.66 g/mol. Its IUPAC name is (E)-3-[(3R,6S,9S,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-1-ene-1-sulfinamide.

Molecular Properties

• Compound Name: (E)-3-[(3R,6S,9S,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-1-ene-1-sulfinamide
• PubChem CID: 145090246
• Molecular Formula: C24H41NO2S
• Molecular Weight: 407.66 g/mol
• Exact Mass: 407.29
• IUPAC Name: (E)-3-[(3R,6S,9S,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-1-ene-1-sulfinamide
• SMILES: CC[C@H]1CC2[C@H](CCC3(C)[C@@H](C/C=C/S(N)=O)CC[C@@H]23)C2(C)CC[C@@H](O)CC12
• InChI: InChI=1S/C24H41NO2S/c1-4-16-14-19-20-8-7-17(6-5-13-28(25)27)23(20,2)12-10-21(19)24(3)11-9-18(26)15-22(16)24/h5,13,16-22,26H,4,6-12,14-15,25H2,1-3H3/b13-5+/t16-,17-,18+,19?,20-,21-,22?,23?,24?,28?/m0/s1
• InChIKey: HHVSLCINCQXXMC-JMSKESAISA-N
• XLogP: 5.17
• TPSA: 63.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.66
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(3R,6S,9S,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-1-ene-1-sulfinamide?

The IUPAC name of (E)-3-[(3R,6S,9S,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-1-ene-1-sulfinamide (CID 145090246) is (E)-3-[(3R,6S,9S,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-1-ene-1-sulfinamide.

What is the SMILES notation for (E)-3-[(3R,6S,9S,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-1-ene-1-sulfinamide?

The canonical SMILES for (E)-3-[(3R,6S,9S,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-1-ene-1-sulfinamide is CC[C@H]1CC2[C@H](CCC3(C)[C@@H](C/C=C/S(N)=O)CC[C@@H]23)C2(C)CC[C@@H](O)CC12.

What is the InChIKey of (E)-3-[(3R,6S,9S,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-1-ene-1-sulfinamide?

The InChIKey is HHVSLCINCQXXMC-JMSKESAISA-N. The full InChI is InChI=1S/C24H41NO2S/c1-4-16-14-19-20-8-7-17(6-5-13-28(25)27)23(20,2)12-10-21(19)24(3)11-9-18(26)15-22(16)24/h5,13,16-22,26H,4,6-12,14-15,25H2,1-3H3/b13-5+/t16-,17-,18+,19?,20-,21-,22?,23?,24?,28?/m0/s1.

What are the key properties of (E)-3-[(3R,6S,9S,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-1-ene-1-sulfinamide?

(E)-3-[(3R,6S,9S,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-1-ene-1-sulfinamide has a molecular weight of 407.66 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[(3R,6S,9S,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-1-ene-1-sulfinamide is sourced from PubChem (CID 145090246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).