(2S)-2-[(3S,10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhepta-3,4-diene-2,6-diol

C33H56O3Si — CID 134977358

IUPAC(2S)-2-[(3S,10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhepta-3,4-diene-2,6-diol
SMILESCC(C)(O)C=C=C[C@](C)(O)C1CCC2C3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C33H56O3Si/c1-29(2,3)37(9,10)36-24-16-20-31(6)23(22-24)12-13-25-26-14-15-28(32(26,7)21-17-27(25)31)33(8,35)19-11-18-30(4,5)34/h12,18-19,24-28,34-35H,13-17,20-22H2,1-10H3/t11?,24-,25?,26?,27?,28?,31-,32-,33-/m0/s1
InChIKeyPSQXAIVIBZVGEA-GUZQKNDVSA-N
MW528.89 g/mol
LogP8.19
Rot. Bonds5

About (2S)-2-[(3S,10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhepta-3,4-diene-2,6-diol

(2S)-2-[(3S,10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhepta-3,4-diene-2,6-diol (PubChem CID 134977358) has the molecular formula C33H56O3Si and a molecular weight of 528.89 g/mol. Its IUPAC name is (2S)-2-[(3S,10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhepta-3,4-diene-2,6-diol.

Molecular Properties

Compound Name(2S)-2-[(3S,10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhepta-3,4-diene-2,6-diol
PubChem CID134977358
Molecular FormulaC33H56O3Si
Molecular Weight528.89 g/mol
Exact Mass528.40
IUPAC Name(2S)-2-[(3S,10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhepta-3,4-diene-2,6-diol
SMILESCC(C)(O)C=C=C[C@](C)(O)C1CCC2C3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C33H56O3Si/c1-29(2,3)37(9,10)36-24-16-20-31(6)23(22-24)12-13-25-26-14-15-28(32(26,7)21-17-27(25)31)33(8,35)19-11-18-30(4,5)34/h12,18-19,24-28,34-35H,13-17,20-22H2,1-10H3/t11?,24-,25?,26?,27?,28?,31-,32-,33-/m0/s1
InChIKeyPSQXAIVIBZVGEA-GUZQKNDVSA-N
XLogP8.19
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.89
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-[(3S,10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhepta-3,4-diene-2,6-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S,10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhepta-3,4-diene-2,6-diol?
The IUPAC name of (2S)-2-[(3S,10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhepta-3,4-diene-2,6-diol (CID 134977358) is (2S)-2-[(3S,10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhepta-3,4-diene-2,6-diol.
What is the SMILES notation for (2S)-2-[(3S,10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhepta-3,4-diene-2,6-diol?
The canonical SMILES for (2S)-2-[(3S,10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhepta-3,4-diene-2,6-diol is CC(C)(O)C=C=C[C@](C)(O)C1CCC2C3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (2S)-2-[(3S,10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhepta-3,4-diene-2,6-diol?
The InChIKey is PSQXAIVIBZVGEA-GUZQKNDVSA-N. The full InChI is InChI=1S/C33H56O3Si/c1-29(2,3)37(9,10)36-24-16-20-31(6)23(22-24)12-13-25-26-14-15-28(32(26,7)21-17-27(25)31)33(8,35)19-11-18-30(4,5)34/h12,18-19,24-28,34-35H,13-17,20-22H2,1-10H3/t11?,24-,25?,26?,27?,28?,31-,32-,33-/m0/s1.
What are the key properties of (2S)-2-[(3S,10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhepta-3,4-diene-2,6-diol?
(2S)-2-[(3S,10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhepta-3,4-diene-2,6-diol has a molecular weight of 528.89 g/mol, XLogP of 8.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S,10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhepta-3,4-diene-2,6-diol is sourced from PubChem (CID 134977358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).