3,3-dimethylbut-1-ene;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5,5-dimethylhex-3-en-2-yl]-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;2-[(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]sulfonyl-1,3-benzothiazole

C64H99NO2S2 — CID 167595496

About 3,3-dimethylbut-1-ene;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5,5-dimethylhex-3-en-2-yl]-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;2-[(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]sulfonyl-1,3-benzothiazole

3,3-dimethylbut-1-ene;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5,5-dimethylhex-3-en-2-yl]-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;2-[(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]sulfonyl-1,3-benzothiazole (PubChem CID 167595496) has the molecular formula C64H99NO2S2 and a molecular weight of 978.63 g/mol. Its IUPAC name is 3,3-dimethylbut-1-ene;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5,5-dimethylhex-3-en-2-yl]-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;2-[(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]sulfonyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: 3,3-dimethylbut-1-ene;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5,5-dimethylhex-3-en-2-yl]-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;2-[(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]sulfonyl-1,3-benzothiazole
• PubChem CID: 167595496
• Molecular Formula: C64H99NO2S2
• Molecular Weight: 978.63 g/mol
• Exact Mass: 977.71
• IUPAC Name: 3,3-dimethylbut-1-ene;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5,5-dimethylhex-3-en-2-yl]-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;2-[(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]sulfonyl-1,3-benzothiazole
• SMILES: C=CC(C)(C)C.C[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)/C=C/C(C)(C)C)[C@@]4(C)CC[C@@H]32)C1.C[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CS(=O)(=O)c5nc6ccccc6s5)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C30H41NO2S2.C28H46.C6H12/c1-19-13-15-29(3)21(17-19)9-10-22-24-12-11-23(30(24,4)16-14-25(22)29)20(2)18-35(32,33)28-31-26-7-5-6-8-27(26)34-28;1-19-12-16-27(6)21(18-19)8-9-22-24-11-10-23(20(2)13-15-26(3,4)5)28(24,7)17-14-25(22)27;1-5-6(2,3)4/h5-9,19-20,22-25H,10-18H2,1-4H3;8,13,15,19-20,22-25H,9-12,14,16-18H2,1-7H3;5H,1H2,2-4H3/b;15-13+;/t19-,20+,22-,23+,24-,25-,29-,30+;19-,20+,22-,23+,24-,25-,27-,28+;/m00./s1
• InChIKey: IZWRBFXNBUTOTH-NAVOJGPYSA-N
• XLogP: 18.58
• TPSA: 47.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.63
LogP ≤ 5	18.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbut-1-ene;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5,5-dimethylhex-3-en-2-yl]-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;2-[(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]sulfonyl-1,3-benzothiazole?

The IUPAC name of 3,3-dimethylbut-1-ene;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5,5-dimethylhex-3-en-2-yl]-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;2-[(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]sulfonyl-1,3-benzothiazole (CID 167595496) is 3,3-dimethylbut-1-ene;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5,5-dimethylhex-3-en-2-yl]-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;2-[(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]sulfonyl-1,3-benzothiazole.

What is the SMILES notation for 3,3-dimethylbut-1-ene;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5,5-dimethylhex-3-en-2-yl]-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;2-[(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]sulfonyl-1,3-benzothiazole?

The canonical SMILES for 3,3-dimethylbut-1-ene;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5,5-dimethylhex-3-en-2-yl]-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;2-[(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]sulfonyl-1,3-benzothiazole is C=CC(C)(C)C.C[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)/C=C/C(C)(C)C)[C@@]4(C)CC[C@@H]32)C1.C[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CS(=O)(=O)c5nc6ccccc6s5)[C@@]4(C)CC[C@@H]32)C1.

What is the InChIKey of 3,3-dimethylbut-1-ene;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5,5-dimethylhex-3-en-2-yl]-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;2-[(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]sulfonyl-1,3-benzothiazole?

The InChIKey is IZWRBFXNBUTOTH-NAVOJGPYSA-N. The full InChI is InChI=1S/C30H41NO2S2.C28H46.C6H12/c1-19-13-15-29(3)21(17-19)9-10-22-24-12-11-23(30(24,4)16-14-25(22)29)20(2)18-35(32,33)28-31-26-7-5-6-8-27(26)34-28;1-19-12-16-27(6)21(18-19)8-9-22-24-11-10-23(20(2)13-15-26(3,4)5)28(24,7)17-14-25(22)27;1-5-6(2,3)4/h5-9,19-20,22-25H,10-18H2,1-4H3;8,13,15,19-20,22-25H,9-12,14,16-18H2,1-7H3;5H,1H2,2-4H3/b;15-13+;/t19-,20+,22-,23+,24-,25-,29-,30+;19-,20+,22-,23+,24-,25-,27-,28+;/m00./s1.

What are the key properties of 3,3-dimethylbut-1-ene;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5,5-dimethylhex-3-en-2-yl]-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;2-[(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]sulfonyl-1,3-benzothiazole?

3,3-dimethylbut-1-ene;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5,5-dimethylhex-3-en-2-yl]-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;2-[(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]sulfonyl-1,3-benzothiazole has a molecular weight of 978.63 g/mol, XLogP of 18.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethylbut-1-ene;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5,5-dimethylhex-3-en-2-yl]-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;2-[(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]sulfonyl-1,3-benzothiazole is sourced from PubChem (CID 167595496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).