6-[(9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]-2-methylhexan-2-ol

C34H56O3Si — CID 69105016

IUPAC6-[(9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]-2-methylhexan-2-ol
SMILESC=CC12CCc3cc(OC)ccc3[C@H]1[C@@H](CCCCC(C)(C)O)C[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]21
InChIInChI=1S/C34H56O3Si/c1-11-34-21-19-24-22-26(36-8)15-16-27(24)30(34)25(14-12-13-20-32(5,6)35)23-33(7)28(34)17-18-29(33)37-38(9,10)31(2,3)4/h11,15-16,22,25,28-30,35H,1,12-14,17-21,23H2,2-10H3/t25-,28+,29-,30+,33-,34?/m0/s1
InChIKeyHKHXAQIFTXCFNM-RYGVFMNKSA-N
MW540.91 g/mol
LogP9.06
Rot. Bonds9

About 6-[(9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]-2-methylhexan-2-ol

6-[(9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]-2-methylhexan-2-ol (PubChem CID 69105016) has the molecular formula C34H56O3Si and a molecular weight of 540.91 g/mol. Its IUPAC name is 6-[(9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]-2-methylhexan-2-ol.

Molecular Properties

Compound Name6-[(9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]-2-methylhexan-2-ol
PubChem CID69105016
Molecular FormulaC34H56O3Si
Molecular Weight540.91 g/mol
Exact Mass540.40
IUPAC Name6-[(9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]-2-methylhexan-2-ol
SMILESC=CC12CCc3cc(OC)ccc3[C@H]1[C@@H](CCCCC(C)(C)O)C[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]21
InChIInChI=1S/C34H56O3Si/c1-11-34-21-19-24-22-26(36-8)15-16-27(24)30(34)25(14-12-13-20-32(5,6)35)23-33(7)28(34)17-18-29(33)37-38(9,10)31(2,3)4/h11,15-16,22,25,28-30,35H,1,12-14,17-21,23H2,2-10H3/t25-,28+,29-,30+,33-,34?/m0/s1
InChIKeyHKHXAQIFTXCFNM-RYGVFMNKSA-N
XLogP9.06
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.91
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-[(9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]-2-methylhexan-2-ol?
The IUPAC name of 6-[(9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]-2-methylhexan-2-ol (CID 69105016) is 6-[(9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]-2-methylhexan-2-ol.
What is the SMILES notation for 6-[(9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]-2-methylhexan-2-ol?
The canonical SMILES for 6-[(9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]-2-methylhexan-2-ol is C=CC12CCc3cc(OC)ccc3[C@H]1[C@@H](CCCCC(C)(C)O)C[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]21.
What is the InChIKey of 6-[(9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]-2-methylhexan-2-ol?
The InChIKey is HKHXAQIFTXCFNM-RYGVFMNKSA-N. The full InChI is InChI=1S/C34H56O3Si/c1-11-34-21-19-24-22-26(36-8)15-16-27(24)30(34)25(14-12-13-20-32(5,6)35)23-33(7)28(34)17-18-29(33)37-38(9,10)31(2,3)4/h11,15-16,22,25,28-30,35H,1,12-14,17-21,23H2,2-10H3/t25-,28+,29-,30+,33-,34?/m0/s1.
What are the key properties of 6-[(9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]-2-methylhexan-2-ol?
6-[(9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]-2-methylhexan-2-ol has a molecular weight of 540.91 g/mol, XLogP of 9.06, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]-2-methylhexan-2-ol is sourced from PubChem (CID 69105016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).