(6S)-5-(benzenesulfonyl)-6-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-(oxan-2-yloxy)heptan-4-ol

C50H84O7SSi2 — CID 18652393

IUPAC(6S)-5-(benzenesulfonyl)-6-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-(oxan-2-yloxy)heptan-4-ol
SMILESC[C@H](C(C(O)CC(C)(C)OC1CCCCO1)S(=O)(=O)c1ccccc1)[C@H]1CC[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/C50H84O7SSi2/c1-34(45(58(52,53)37-21-17-16-18-22-37)42(51)33-48(8,9)55-44-23-19-20-30-54-44)39-26-27-40-38-25-24-35-31-36(56-59(12,13)46(2,3)4)32-43(57-60(14,15)47(5,6)7)50(35,11)41(38)28-29-49(39,40)10/h16-18,21-22,24-25,34,36,39-45,51H,19-20,23,26-33H2,1-15H3/t34-,36+,39+,40-,41-,42?,43-,44?,45?,49+,50-/m0/s1
InChIKeyUNEWBDCMYCXAIK-XRKIPJBASA-N
MW885.45 g/mol
LogP12.43
Rot. Bonds13

About (6S)-5-(benzenesulfonyl)-6-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-(oxan-2-yloxy)heptan-4-ol

(6S)-5-(benzenesulfonyl)-6-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-(oxan-2-yloxy)heptan-4-ol (PubChem CID 18652393) has the molecular formula C50H84O7SSi2 and a molecular weight of 885.45 g/mol. Its IUPAC name is (6S)-5-(benzenesulfonyl)-6-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-(oxan-2-yloxy)heptan-4-ol.

Molecular Properties

Compound Name(6S)-5-(benzenesulfonyl)-6-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-(oxan-2-yloxy)heptan-4-ol
PubChem CID18652393
Molecular FormulaC50H84O7SSi2
Molecular Weight885.45 g/mol
Exact Mass884.55
IUPAC Name(6S)-5-(benzenesulfonyl)-6-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-(oxan-2-yloxy)heptan-4-ol
SMILESC[C@H](C(C(O)CC(C)(C)OC1CCCCO1)S(=O)(=O)c1ccccc1)[C@H]1CC[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/C50H84O7SSi2/c1-34(45(58(52,53)37-21-17-16-18-22-37)42(51)33-48(8,9)55-44-23-19-20-30-54-44)39-26-27-40-38-25-24-35-31-36(56-59(12,13)46(2,3)4)32-43(57-60(14,15)47(5,6)7)50(35,11)41(38)28-29-49(39,40)10/h16-18,21-22,24-25,34,36,39-45,51H,19-20,23,26-33H2,1-15H3/t34-,36+,39+,40-,41-,42?,43-,44?,45?,49+,50-/m0/s1
InChIKeyUNEWBDCMYCXAIK-XRKIPJBASA-N
XLogP12.43
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.45
LogP ≤ 512.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6S)-5-(benzenesulfonyl)-6-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-(oxan-2-yloxy)heptan-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-5-(benzenesulfonyl)-6-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-(oxan-2-yloxy)heptan-4-ol?
The IUPAC name of (6S)-5-(benzenesulfonyl)-6-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-(oxan-2-yloxy)heptan-4-ol (CID 18652393) is (6S)-5-(benzenesulfonyl)-6-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-(oxan-2-yloxy)heptan-4-ol.
What is the SMILES notation for (6S)-5-(benzenesulfonyl)-6-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-(oxan-2-yloxy)heptan-4-ol?
The canonical SMILES for (6S)-5-(benzenesulfonyl)-6-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-(oxan-2-yloxy)heptan-4-ol is C[C@H](C(C(O)CC(C)(C)OC1CCCCO1)S(=O)(=O)c1ccccc1)[C@H]1CC[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 (6S)-5-(benzenesulfonyl)-6-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-(oxan-2-yloxy)heptan-4-ol?
The InChIKey is UNEWBDCMYCXAIK-XRKIPJBASA-N. The full InChI is InChI=1S/C50H84O7SSi2/c1-34(45(58(52,53)37-21-17-16-18-22-37)42(51)33-48(8,9)55-44-23-19-20-30-54-44)39-26-27-40-38-25-24-35-31-36(56-59(12,13)46(2,3)4)32-43(57-60(14,15)47(5,6)7)50(35,11)41(38)28-29-49(39,40)10/h16-18,21-22,24-25,34,36,39-45,51H,19-20,23,26-33H2,1-15H3/t34-,36+,39+,40-,41-,42?,43-,44?,45?,49+,50-/m0/s1.
What are the key properties of (6S)-5-(benzenesulfonyl)-6-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-(oxan-2-yloxy)heptan-4-ol?
(6S)-5-(benzenesulfonyl)-6-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-(oxan-2-yloxy)heptan-4-ol has a molecular weight of 885.45 g/mol, XLogP of 12.43, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-(benzenesulfonyl)-6-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-(oxan-2-yloxy)heptan-4-ol is sourced from PubChem (CID 18652393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).