(3S,7R,10R,13S,16R,17S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16,17-diol

C33H58O4Si2 — CID 59742836

IUPAC(3S,7R,10R,13S,16R,17S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16,17-diol
SMILESC#C[C@@]1(O)[C@H](O)CC2C3C(O[Si](C)(C)C(C)(C)C)C=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C33H58O4Si2/c1-14-33(35)27(34)21-25-28-24(16-18-32(25,33)9)31(8)17-15-23(36-38(10,11)29(2,3)4)19-22(31)20-26(28)37-39(12,13)30(5,6)7/h1,20,23-28,34-35H,15-19,21H2,2-13H3/t23-,24?,25?,26?,27+,28?,31-,32-,33+/m0/s1
InChIKeyWMBJRCQKDNSZSU-GVNPPCEOSA-N
MW575.00 g/mol
LogP7.68
Rot. Bonds4

About (3S,7R,10R,13S,16R,17S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16,17-diol

(3S,7R,10R,13S,16R,17S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16,17-diol (PubChem CID 59742836) has the molecular formula C33H58O4Si2 and a molecular weight of 575.00 g/mol. Its IUPAC name is (3S,7R,10R,13S,16R,17S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16,17-diol.

Molecular Properties

Compound Name(3S,7R,10R,13S,16R,17S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16,17-diol
PubChem CID59742836
Molecular FormulaC33H58O4Si2
Molecular Weight575.00 g/mol
Exact Mass574.39
IUPAC Name(3S,7R,10R,13S,16R,17S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16,17-diol
SMILESC#C[C@@]1(O)[C@H](O)CC2C3C(O[Si](C)(C)C(C)(C)C)C=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C33H58O4Si2/c1-14-33(35)27(34)21-25-28-24(16-18-32(25,33)9)31(8)17-15-23(36-38(10,11)29(2,3)4)19-22(31)20-26(28)37-39(12,13)30(5,6)7/h1,20,23-28,34-35H,15-19,21H2,2-13H3/t23-,24?,25?,26?,27+,28?,31-,32-,33+/m0/s1
InChIKeyWMBJRCQKDNSZSU-GVNPPCEOSA-N
XLogP7.68
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.00
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,7R,10R,13S,16R,17S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16,17-diol?
The IUPAC name of (3S,7R,10R,13S,16R,17S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16,17-diol (CID 59742836) is (3S,7R,10R,13S,16R,17S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16,17-diol.
What is the SMILES notation for (3S,7R,10R,13S,16R,17S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16,17-diol?
The canonical SMILES for (3S,7R,10R,13S,16R,17S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16,17-diol is C#C[C@@]1(O)[C@H](O)CC2C3C(O[Si](C)(C)C(C)(C)C)C=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (3S,7R,10R,13S,16R,17S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16,17-diol?
The InChIKey is WMBJRCQKDNSZSU-GVNPPCEOSA-N. The full InChI is InChI=1S/C33H58O4Si2/c1-14-33(35)27(34)21-25-28-24(16-18-32(25,33)9)31(8)17-15-23(36-38(10,11)29(2,3)4)19-22(31)20-26(28)37-39(12,13)30(5,6)7/h1,20,23-28,34-35H,15-19,21H2,2-13H3/t23-,24?,25?,26?,27+,28?,31-,32-,33+/m0/s1.
What are the key properties of (3S,7R,10R,13S,16R,17S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16,17-diol?
(3S,7R,10R,13S,16R,17S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16,17-diol has a molecular weight of 575.00 g/mol, XLogP of 7.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,10R,13S,16R,17S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16,17-diol is sourced from PubChem (CID 59742836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).