(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-7-oxo-3-tri(propan-2-yl)silyloxy-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

C33H56O4Si — CID 54170027

IUPAC(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-7-oxo-3-tri(propan-2-yl)silyloxy-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESCC(C)[Si](O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)O)[C@@]4(C)CC[C@@H]32)C1)(C(C)C)C(C)C
InChIInChI=1S/C33H56O4Si/c1-20(2)38(21(3)4,22(5)6)37-25-14-16-32(8)24(18-25)19-29(34)31-27-12-11-26(23(7)10-13-30(35)36)33(27,9)17-15-28(31)32/h19-23,25-28,31H,10-18H2,1-9H3,(H,35,36)/t23-,25+,26-,27+,28+,31+,32+,33-/m1/s1
InChIKeyOUIYSMPDNSVCFV-KGBGALGJSA-N
MW544.89 g/mol
LogP8.81
Rot. Bonds9

About (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-7-oxo-3-tri(propan-2-yl)silyloxy-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-7-oxo-3-tri(propan-2-yl)silyloxy-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 54170027) has the molecular formula C33H56O4Si and a molecular weight of 544.89 g/mol. Its IUPAC name is (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-7-oxo-3-tri(propan-2-yl)silyloxy-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-7-oxo-3-tri(propan-2-yl)silyloxy-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
PubChem CID54170027
Molecular FormulaC33H56O4Si
Molecular Weight544.89 g/mol
Exact Mass544.39
IUPAC Name(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-7-oxo-3-tri(propan-2-yl)silyloxy-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESCC(C)[Si](O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)O)[C@@]4(C)CC[C@@H]32)C1)(C(C)C)C(C)C
InChIInChI=1S/C33H56O4Si/c1-20(2)38(21(3)4,22(5)6)37-25-14-16-32(8)24(18-25)19-29(34)31-27-12-11-26(23(7)10-13-30(35)36)33(27,9)17-15-28(31)32/h19-23,25-28,31H,10-18H2,1-9H3,(H,35,36)/t23-,25+,26-,27+,28+,31+,32+,33-/m1/s1
InChIKeyOUIYSMPDNSVCFV-KGBGALGJSA-N
XLogP8.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.89
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-7-oxo-3-tri(propan-2-yl)silyloxy-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid with MolForge

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Related Compounds

methyl (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 23250093
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-oxoheptan-2-yl]-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11224860
[(3R,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124906072
(3S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-oxoheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 23427461
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 9-oxononanoate
CID 101115139
S-[(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]heptyl] ethanethioate
CID 101002010
[17-(5-acetyloxy-6-methylheptan-2-yl)-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 4145844
(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 11945058
(4R)-4-[(8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 176800644
(3S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 23425654
(3S)-3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 91746649
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 71307326

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-7-oxo-3-tri(propan-2-yl)silyloxy-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The IUPAC name of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-7-oxo-3-tri(propan-2-yl)silyloxy-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 54170027) is (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-7-oxo-3-tri(propan-2-yl)silyloxy-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.
What is the SMILES notation for (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-7-oxo-3-tri(propan-2-yl)silyloxy-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The canonical SMILES for (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-7-oxo-3-tri(propan-2-yl)silyloxy-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is CC(C)[Si](O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)O)[C@@]4(C)CC[C@@H]32)C1)(C(C)C)C(C)C.
What is the InChIKey of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-7-oxo-3-tri(propan-2-yl)silyloxy-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The InChIKey is OUIYSMPDNSVCFV-KGBGALGJSA-N. The full InChI is InChI=1S/C33H56O4Si/c1-20(2)38(21(3)4,22(5)6)37-25-14-16-32(8)24(18-25)19-29(34)31-27-12-11-26(23(7)10-13-30(35)36)33(27,9)17-15-28(31)32/h19-23,25-28,31H,10-18H2,1-9H3,(H,35,36)/t23-,25+,26-,27+,28+,31+,32+,33-/m1/s1.
What are the key properties of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-7-oxo-3-tri(propan-2-yl)silyloxy-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-7-oxo-3-tri(propan-2-yl)silyloxy-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 544.89 g/mol, XLogP of 8.81, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-7-oxo-3-tri(propan-2-yl)silyloxy-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 54170027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).