(1S,3R,9S,10R,13S,14R,16R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol

C40H74O4SSi2 — CID 70301023

About (1S,3R,9S,10R,13S,14R,16R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol

(1S,3R,9S,10R,13S,14R,16R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol (PubChem CID 70301023) has the molecular formula C40H74O4SSi2 and a molecular weight of 707.27 g/mol. Its IUPAC name is (1S,3R,9S,10R,13S,14R,16R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol.

Molecular Properties

• Compound Name: (1S,3R,9S,10R,13S,14R,16R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol
• PubChem CID: 70301023
• Molecular Formula: C40H74O4SSi2
• Molecular Weight: 707.27 g/mol
• Exact Mass: 706.48
• IUPAC Name: (1S,3R,9S,10R,13S,14R,16R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol
• SMILES: CCC(O)(CC)CCSC(C)[C@H]1[C@H](O)C[C@H]2C3=CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C40H74O4SSi2/c1-16-40(42,17-2)22-23-45-27(3)35-33(41)26-32-30-19-18-28-24-29(43-46(12,13)36(4,5)6)25-34(44-47(14,15)37(7,8)9)39(28,11)31(30)20-21-38(32,35)10/h18-19,27,29,31-35,41-42H,16-17,20-26H2,1-15H3/t27?,29-,31+,32+,33-,34+,35+,38+,39+/m1/s1
• InChIKey: ZBSSPGPHJILPFD-XEENOKOJSA-N
• XLogP: 10.91
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.27
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3R,9S,10R,13S,14R,16R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol?

The IUPAC name of (1S,3R,9S,10R,13S,14R,16R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol (CID 70301023) is (1S,3R,9S,10R,13S,14R,16R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol.

What is the SMILES notation for (1S,3R,9S,10R,13S,14R,16R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol?

The canonical SMILES for (1S,3R,9S,10R,13S,14R,16R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol is CCC(O)(CC)CCSC(C)[C@H]1[C@H](O)C[C@H]2C3=CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@@]21C.

What is the InChIKey of (1S,3R,9S,10R,13S,14R,16R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol?

The InChIKey is ZBSSPGPHJILPFD-XEENOKOJSA-N. The full InChI is InChI=1S/C40H74O4SSi2/c1-16-40(42,17-2)22-23-45-27(3)35-33(41)26-32-30-19-18-28-24-29(43-46(12,13)36(4,5)6)25-34(44-47(14,15)37(7,8)9)39(28,11)31(30)20-21-38(32,35)10/h18-19,27,29,31-35,41-42H,16-17,20-26H2,1-15H3/t27?,29-,31+,32+,33-,34+,35+,38+,39+/m1/s1.

What are the key properties of (1S,3R,9S,10R,13S,14R,16R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol?

(1S,3R,9S,10R,13S,14R,16R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol has a molecular weight of 707.27 g/mol, XLogP of 10.91, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,9S,10R,13S,14R,16R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol is sourced from PubChem (CID 70301023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).