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

C40H72O4SSi2 — CID 18666011

IUPAC(1S,3R,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
SMILESCCC(O)(CC)CCS[C@H](C)[C@H]1C(=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@]12C
InChIInChI=1S/C40H72O4SSi2/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/h18-19,27,29,31-32,34-35,42H,16-17,20-26H2,1-15H3/t27-,29-,31+,32+,34+,35+,38+,39+/m1/s1
InChIKeyNZUIPRICHIQDOM-UBPIOSROSA-N
MW705.25 g/mol
LogP11.12
Rot. Bonds11

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

(1S,3R,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one (PubChem CID 18666011) has the molecular formula C40H72O4SSi2 and a molecular weight of 705.25 g/mol. Its IUPAC name is (1S,3R,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one.

Molecular Properties

Compound Name(1S,3R,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
PubChem CID18666011
Molecular FormulaC40H72O4SSi2
Molecular Weight705.25 g/mol
Exact Mass704.47
IUPAC Name(1S,3R,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
SMILESCCC(O)(CC)CCS[C@H](C)[C@H]1C(=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@]12C
InChIInChI=1S/C40H72O4SSi2/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/h18-19,27,29,31-32,34-35,42H,16-17,20-26H2,1-15H3/t27-,29-,31+,32+,34+,35+,38+,39+/m1/s1
InChIKeyNZUIPRICHIQDOM-UBPIOSROSA-N
XLogP11.12
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.25
LogP ≤ 511.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3R,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one?
The IUPAC name of (1S,3R,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one (CID 18666011) is (1S,3R,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one.
What is the SMILES notation for (1S,3R,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one?
The canonical SMILES for (1S,3R,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one is CCC(O)(CC)CCS[C@H](C)[C@H]1C(=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@]12C.
What is the InChIKey of (1S,3R,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one?
The InChIKey is NZUIPRICHIQDOM-UBPIOSROSA-N. The full InChI is InChI=1S/C40H72O4SSi2/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/h18-19,27,29,31-32,34-35,42H,16-17,20-26H2,1-15H3/t27-,29-,31+,32+,34+,35+,38+,39+/m1/s1.
What are the key properties of (1S,3R,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one?
(1S,3R,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one has a molecular weight of 705.25 g/mol, XLogP of 11.12, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one is sourced from PubChem (CID 18666011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).