(3S,5S,6R,7R,8R,9S,10R,13S,14S,17S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-17-(1,3-thiazol-2-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7,17-triol

C38H51NO4SSi — CID 131745901

IUPAC(3S,5S,6R,7R,8R,9S,10R,13S,14S,17S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-17-(1,3-thiazol-2-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7,17-triol
SMILESCC(C)(C)[Si](O[C@H]1CC[C@@]2(C)[C@H](C1)[C@@H](O)[C@H](O)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)c1nccs1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H51NO4SSi/c1-35(2,3)45(26-12-8-6-9-13-26,27-14-10-7-11-15-27)43-25-16-19-36(4)28-17-20-37(5)29(31(28)33(41)32(40)30(36)24-25)18-21-38(37,42)34-39-22-23-44-34/h6-15,22-23,25,28-33,40-42H,16-21,24H2,1-5H3/t25-,28-,29-,30+,31+,32+,33+,36+,37-,38+/m0/s1
InChIKeyJNJZILJJDQTIJZ-VZWCCPIOSA-N
MW645.98 g/mol
LogP6.26
Rot. Bonds5

About (3S,5S,6R,7R,8R,9S,10R,13S,14S,17S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-17-(1,3-thiazol-2-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7,17-triol

(3S,5S,6R,7R,8R,9S,10R,13S,14S,17S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-17-(1,3-thiazol-2-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7,17-triol (PubChem CID 131745901) has the molecular formula C38H51NO4SSi and a molecular weight of 645.98 g/mol. Its IUPAC name is (3S,5S,6R,7R,8R,9S,10R,13S,14S,17S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-17-(1,3-thiazol-2-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7,17-triol.

Molecular Properties

Compound Name(3S,5S,6R,7R,8R,9S,10R,13S,14S,17S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-17-(1,3-thiazol-2-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7,17-triol
PubChem CID131745901
Molecular FormulaC38H51NO4SSi
Molecular Weight645.98 g/mol
Exact Mass645.33
IUPAC Name(3S,5S,6R,7R,8R,9S,10R,13S,14S,17S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-17-(1,3-thiazol-2-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7,17-triol
SMILESCC(C)(C)[Si](O[C@H]1CC[C@@]2(C)[C@H](C1)[C@@H](O)[C@H](O)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)c1nccs1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H51NO4SSi/c1-35(2,3)45(26-12-8-6-9-13-26,27-14-10-7-11-15-27)43-25-16-19-36(4)28-17-20-37(5)29(31(28)33(41)32(40)30(36)24-25)18-21-38(37,42)34-39-22-23-44-34/h6-15,22-23,25,28-33,40-42H,16-21,24H2,1-5H3/t25-,28-,29-,30+,31+,32+,33+,36+,37-,38+/m0/s1
InChIKeyJNJZILJJDQTIJZ-VZWCCPIOSA-N
XLogP6.26
TPSA82.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.98
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,5S,6R,7R,8R,9S,10R,13S,14S,17S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-17-(1,3-thiazol-2-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7,17-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,6R,7R,8R,9S,10R,13S,14S,17S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-17-(1,3-thiazol-2-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7,17-triol?
The IUPAC name of (3S,5S,6R,7R,8R,9S,10R,13S,14S,17S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-17-(1,3-thiazol-2-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7,17-triol (CID 131745901) is (3S,5S,6R,7R,8R,9S,10R,13S,14S,17S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-17-(1,3-thiazol-2-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7,17-triol.
What is the SMILES notation for (3S,5S,6R,7R,8R,9S,10R,13S,14S,17S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-17-(1,3-thiazol-2-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7,17-triol?
The canonical SMILES for (3S,5S,6R,7R,8R,9S,10R,13S,14S,17S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-17-(1,3-thiazol-2-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7,17-triol is CC(C)(C)[Si](O[C@H]1CC[C@@]2(C)[C@H](C1)[C@@H](O)[C@H](O)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)c1nccs1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S,5S,6R,7R,8R,9S,10R,13S,14S,17S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-17-(1,3-thiazol-2-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7,17-triol?
The InChIKey is JNJZILJJDQTIJZ-VZWCCPIOSA-N. The full InChI is InChI=1S/C38H51NO4SSi/c1-35(2,3)45(26-12-8-6-9-13-26,27-14-10-7-11-15-27)43-25-16-19-36(4)28-17-20-37(5)29(31(28)33(41)32(40)30(36)24-25)18-21-38(37,42)34-39-22-23-44-34/h6-15,22-23,25,28-33,40-42H,16-21,24H2,1-5H3/t25-,28-,29-,30+,31+,32+,33+,36+,37-,38+/m0/s1.
What are the key properties of (3S,5S,6R,7R,8R,9S,10R,13S,14S,17S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-17-(1,3-thiazol-2-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7,17-triol?
(3S,5S,6R,7R,8R,9S,10R,13S,14S,17S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-17-(1,3-thiazol-2-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7,17-triol has a molecular weight of 645.98 g/mol, XLogP of 6.26, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6R,7R,8R,9S,10R,13S,14S,17S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-17-(1,3-thiazol-2-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7,17-triol is sourced from PubChem (CID 131745901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).