4-[4-[(17R)-13,17-dimethyl-3-methylidene-17-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]benzenethiol

C35H38F4S — CID 130350051

About 4-[4-[(17R)-13,17-dimethyl-3-methylidene-17-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]benzenethiol

4-[4-[(17R)-13,17-dimethyl-3-methylidene-17-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]benzenethiol (PubChem CID 130350051) has the molecular formula C35H38F4S and a molecular weight of 566.75 g/mol. Its IUPAC name is 4-[4-[(17R)-13,17-dimethyl-3-methylidene-17-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]benzenethiol.

Molecular Properties

• Compound Name: 4-[4-[(17R)-13,17-dimethyl-3-methylidene-17-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]benzenethiol
• PubChem CID: 130350051
• Molecular Formula: C35H38F4S
• Molecular Weight: 566.75 g/mol
• Exact Mass: 566.26
• IUPAC Name: 4-[4-[(17R)-13,17-dimethyl-3-methylidene-17-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]benzenethiol
• SMILES: C=C1C=C2CCC3C(=C2CC1)C(c1ccc(-c2ccc(S)cc2)cc1)CC1(C)C3CC[C@@]1(C)C(C)(F)C(F)(F)F
• InChI: InChI=1S/C35H38F4S/c1-21-5-15-27-25(19-21)12-16-28-30-17-18-33(3,34(4,36)35(37,38)39)32(30,2)20-29(31(27)28)24-8-6-22(7-9-24)23-10-13-26(40)14-11-23/h6-11,13-14,19,28-30,40H,1,5,12,15-18,20H2,2-4H3/t28?,29?,30?,32?,33-,34?/m1/s1
• InChIKey: VZXDPTHVUWLANR-MFTOPAPPSA-N
• XLogP: 10.83
• TPSA: 0.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.75
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(17R)-13,17-dimethyl-3-methylidene-17-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]benzenethiol?

The IUPAC name of 4-[4-[(17R)-13,17-dimethyl-3-methylidene-17-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]benzenethiol (CID 130350051) is 4-[4-[(17R)-13,17-dimethyl-3-methylidene-17-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]benzenethiol.

What is the SMILES notation for 4-[4-[(17R)-13,17-dimethyl-3-methylidene-17-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]benzenethiol?

The canonical SMILES for 4-[4-[(17R)-13,17-dimethyl-3-methylidene-17-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]benzenethiol is C=C1C=C2CCC3C(=C2CC1)C(c1ccc(-c2ccc(S)cc2)cc1)CC1(C)C3CC[C@@]1(C)C(C)(F)C(F)(F)F.

What is the InChIKey of 4-[4-[(17R)-13,17-dimethyl-3-methylidene-17-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]benzenethiol?

The InChIKey is VZXDPTHVUWLANR-MFTOPAPPSA-N. The full InChI is InChI=1S/C35H38F4S/c1-21-5-15-27-25(19-21)12-16-28-30-17-18-33(3,34(4,36)35(37,38)39)32(30,2)20-29(31(27)28)24-8-6-22(7-9-24)23-10-13-26(40)14-11-23/h6-11,13-14,19,28-30,40H,1,5,12,15-18,20H2,2-4H3/t28?,29?,30?,32?,33-,34?/m1/s1.

What are the key properties of 4-[4-[(17R)-13,17-dimethyl-3-methylidene-17-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]benzenethiol?

4-[4-[(17R)-13,17-dimethyl-3-methylidene-17-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]benzenethiol has a molecular weight of 566.75 g/mol, XLogP of 10.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(17R)-13,17-dimethyl-3-methylidene-17-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]benzenethiol is sourced from PubChem (CID 130350051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).