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

C41H74O4SSi2 — CID 70299893

IUPAC(9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
SMILESCCC(O)(CC)CCCSC(C)[C@H]1C(=O)C[C@H]2C3=CC=C4CC(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C41H74O4SSi2/c1-16-41(43,17-2)22-18-24-46-28(3)36-34(42)27-33-31-20-19-29-25-30(44-47(12,13)37(4,5)6)26-35(45-48(14,15)38(7,8)9)40(29,11)32(31)21-23-39(33,36)10/h19-20,28,30,32-33,35-36,43H,16-18,21-27H2,1-15H3/t28?,30?,32-,33-,35?,36-,39-,40-/m0/s1
InChIKeyCZEVQGGOMGJDBP-MMYCKIDBSA-N
MW719.28 g/mol
LogP11.51
Rot. Bonds12

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

(9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one (PubChem CID 70299893) has the molecular formula C41H74O4SSi2 and a molecular weight of 719.28 g/mol. Its IUPAC name is (9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one.

Molecular Properties

Compound Name(9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
PubChem CID70299893
Molecular FormulaC41H74O4SSi2
Molecular Weight719.28 g/mol
Exact Mass718.48
IUPAC Name(9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
SMILESCCC(O)(CC)CCCSC(C)[C@H]1C(=O)C[C@H]2C3=CC=C4CC(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C41H74O4SSi2/c1-16-41(43,17-2)22-18-24-46-28(3)36-34(42)27-33-31-20-19-29-25-30(44-47(12,13)37(4,5)6)26-35(45-48(14,15)38(7,8)9)40(29,11)32(31)21-23-39(33,36)10/h19-20,28,30,32-33,35-36,43H,16-18,21-27H2,1-15H3/t28?,30?,32-,33-,35?,36-,39-,40-/m0/s1
InChIKeyCZEVQGGOMGJDBP-MMYCKIDBSA-N
XLogP11.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.28
LogP ≤ 511.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[1-(4-ethyl-4-hydroxyhexyl)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 (9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one?
The IUPAC name of (9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one (CID 70299893) is (9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[1-(4-ethyl-4-hydroxyhexyl)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 (9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one?
The canonical SMILES for (9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one is CCC(O)(CC)CCCSC(C)[C@H]1C(=O)C[C@H]2C3=CC=C4CC(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one?
The InChIKey is CZEVQGGOMGJDBP-MMYCKIDBSA-N. The full InChI is InChI=1S/C41H74O4SSi2/c1-16-41(43,17-2)22-18-24-46-28(3)36-34(42)27-33-31-20-19-29-25-30(44-47(12,13)37(4,5)6)26-35(45-48(14,15)38(7,8)9)40(29,11)32(31)21-23-39(33,36)10/h19-20,28,30,32-33,35-36,43H,16-18,21-27H2,1-15H3/t28?,30?,32-,33-,35?,36-,39-,40-/m0/s1.
What are the key properties of (9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one?
(9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one has a molecular weight of 719.28 g/mol, XLogP of 11.51, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one is sourced from PubChem (CID 70299893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).