(3S,8R,9S,10R,13S,14S,17S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-(furan-3-yl)-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol

C31H50O4Si — CID 67739063

IUPAC(3S,8R,9S,10R,13S,14S,17S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-(furan-3-yl)-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
SMILESCC(C)(C)[Si](C)(C)OCCO[C@@H]1C=C2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@]4(O)c3ccoc3)[C@@]2(C)CC1
InChIInChI=1S/C31H50O4Si/c1-28(2,3)36(6,7)35-19-18-34-24-10-14-29(4)22(20-24)8-9-25-26(29)11-15-30(5)27(25)12-16-31(30,32)23-13-17-33-21-23/h13,17,20-21,24-27,32H,8-12,14-16,18-19H2,1-7H3/t24-,25+,26-,27-,29-,30-,31+/m0/s1
InChIKeyDKNJNOGXCMJXAQ-IEABMDAWSA-N
MW514.82 g/mol
LogP7.84
Rot. Bonds6

About (3S,8R,9S,10R,13S,14S,17S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-(furan-3-yl)-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol

(3S,8R,9S,10R,13S,14S,17S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-(furan-3-yl)-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 67739063) has the molecular formula C31H50O4Si and a molecular weight of 514.82 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S,17S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-(furan-3-yl)-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14S,17S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-(furan-3-yl)-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
PubChem CID67739063
Molecular FormulaC31H50O4Si
Molecular Weight514.82 g/mol
Exact Mass514.35
IUPAC Name(3S,8R,9S,10R,13S,14S,17S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-(furan-3-yl)-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
SMILESCC(C)(C)[Si](C)(C)OCCO[C@@H]1C=C2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@]4(O)c3ccoc3)[C@@]2(C)CC1
InChIInChI=1S/C31H50O4Si/c1-28(2,3)36(6,7)35-19-18-34-24-10-14-29(4)22(20-24)8-9-25-26(29)11-15-30(5)27(25)12-16-31(30,32)23-13-17-33-21-23/h13,17,20-21,24-27,32H,8-12,14-16,18-19H2,1-7H3/t24-,25+,26-,27-,29-,30-,31+/m0/s1
InChIKeyDKNJNOGXCMJXAQ-IEABMDAWSA-N
XLogP7.84
TPSA51.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.82
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S,17S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-(furan-3-yl)-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (3S,8R,9S,10R,13S,14S,17S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-(furan-3-yl)-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol (CID 67739063) is (3S,8R,9S,10R,13S,14S,17S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-(furan-3-yl)-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (3S,8R,9S,10R,13S,14S,17S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-(furan-3-yl)-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (3S,8R,9S,10R,13S,14S,17S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-(furan-3-yl)-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol is CC(C)(C)[Si](C)(C)OCCO[C@@H]1C=C2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@]4(O)c3ccoc3)[C@@]2(C)CC1.
What is the InChIKey of (3S,8R,9S,10R,13S,14S,17S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-(furan-3-yl)-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is DKNJNOGXCMJXAQ-IEABMDAWSA-N. The full InChI is InChI=1S/C31H50O4Si/c1-28(2,3)36(6,7)35-19-18-34-24-10-14-29(4)22(20-24)8-9-25-26(29)11-15-30(5)27(25)12-16-31(30,32)23-13-17-33-21-23/h13,17,20-21,24-27,32H,8-12,14-16,18-19H2,1-7H3/t24-,25+,26-,27-,29-,30-,31+/m0/s1.
What are the key properties of (3S,8R,9S,10R,13S,14S,17S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-(furan-3-yl)-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
(3S,8R,9S,10R,13S,14S,17S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-(furan-3-yl)-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 514.82 g/mol, XLogP of 7.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,14S,17S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-(furan-3-yl)-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 67739063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).