(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(1,3-thiazol-2-yl)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol

C22H31NO3S — CID 67640394

About (3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(1,3-thiazol-2-yl)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol

(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(1,3-thiazol-2-yl)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol (PubChem CID 67640394) has the molecular formula C22H31NO3S and a molecular weight of 389.56 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(1,3-thiazol-2-yl)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol.

Molecular Properties

• Compound Name: (3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(1,3-thiazol-2-yl)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
• PubChem CID: 67640394
• Molecular Formula: C22H31NO3S
• Molecular Weight: 389.56 g/mol
• Exact Mass: 389.20
• IUPAC Name: (3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(1,3-thiazol-2-yl)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
• SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@@]43C)[C@@]1(O)CC[C@]2(O)c1nccs1
• InChI: InChI=1S/C22H31NO3S/c1-19-7-5-15(24)13-14(19)3-4-17-16(19)6-8-20(2)21(17,25)9-10-22(20,26)18-23-11-12-27-18/h11-13,15-17,24-26H,3-10H2,1-2H3/t15-,16-,17+,19-,20-,21-,22-/m0/s1
• InChIKey: MVSHZPCGSYGJTR-QCQQLPRJSA-N
• XLogP: 3.77
• TPSA: 73.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.56
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(1,3-thiazol-2-yl)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol?

The IUPAC name of (3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(1,3-thiazol-2-yl)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol (CID 67640394) is (3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(1,3-thiazol-2-yl)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol.

What is the SMILES notation for (3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(1,3-thiazol-2-yl)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol?

The canonical SMILES for (3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(1,3-thiazol-2-yl)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol is C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@@]43C)[C@@]1(O)CC[C@]2(O)c1nccs1.

What is the InChIKey of (3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(1,3-thiazol-2-yl)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol?

The InChIKey is MVSHZPCGSYGJTR-QCQQLPRJSA-N. The full InChI is InChI=1S/C22H31NO3S/c1-19-7-5-15(24)13-14(19)3-4-17-16(19)6-8-20(2)21(17,25)9-10-22(20,26)18-23-11-12-27-18/h11-13,15-17,24-26H,3-10H2,1-2H3/t15-,16-,17+,19-,20-,21-,22-/m0/s1.

What are the key properties of (3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(1,3-thiazol-2-yl)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol?

(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(1,3-thiazol-2-yl)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol has a molecular weight of 389.56 g/mol, XLogP of 3.77, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(1,3-thiazol-2-yl)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol is sourced from PubChem (CID 67640394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).