(4R)-4-[(10S,13R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

C32H54O3Si — CID 91339326

IUPAC(4R)-4-[(10S,13R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3
InChIInChI=1S/C32H54O3Si/c1-21(11-16-28(33)34)23-13-14-24-22-12-15-26-30(5,6)27(35-36(9,10)29(2,3)4)18-20-32(26,8)25(22)17-19-31(23,24)7/h14,21,23,26-27H,11-13,15-20H2,1-10H3,(H,33,34)/t21-,23-,26?,27?,31-,32-/m1/s1
InChIKeyMTHHWVZRNZCVJS-CWQONCFDSA-N
MW514.87 g/mol
LogP9.16
Rot. Bonds6

About (4R)-4-[(10S,13R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

(4R)-4-[(10S,13R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 91339326) has the molecular formula C32H54O3Si and a molecular weight of 514.87 g/mol. Its IUPAC name is (4R)-4-[(10S,13R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(10S,13R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
PubChem CID91339326
Molecular FormulaC32H54O3Si
Molecular Weight514.87 g/mol
Exact Mass514.38
IUPAC Name(4R)-4-[(10S,13R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3
InChIInChI=1S/C32H54O3Si/c1-21(11-16-28(33)34)23-13-14-24-22-12-15-26-30(5,6)27(35-36(9,10)29(2,3)4)18-20-32(26,8)25(22)17-19-31(23,24)7/h14,21,23,26-27H,11-13,15-20H2,1-10H3,(H,33,34)/t21-,23-,26?,27?,31-,32-/m1/s1
InChIKeyMTHHWVZRNZCVJS-CWQONCFDSA-N
XLogP9.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.87
LogP ≤ 59.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R)-4-[(10S,13R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(10S,13R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The IUPAC name of (4R)-4-[(10S,13R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 91339326) is (4R)-4-[(10S,13R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.
What is the SMILES notation for (4R)-4-[(10S,13R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The canonical SMILES for (4R)-4-[(10S,13R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is C[C@H](CCC(=O)O)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3.
What is the InChIKey of (4R)-4-[(10S,13R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The InChIKey is MTHHWVZRNZCVJS-CWQONCFDSA-N. The full InChI is InChI=1S/C32H54O3Si/c1-21(11-16-28(33)34)23-13-14-24-22-12-15-26-30(5,6)27(35-36(9,10)29(2,3)4)18-20-32(26,8)25(22)17-19-31(23,24)7/h14,21,23,26-27H,11-13,15-20H2,1-10H3,(H,33,34)/t21-,23-,26?,27?,31-,32-/m1/s1.
What are the key properties of (4R)-4-[(10S,13R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
(4R)-4-[(10S,13R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 514.87 g/mol, XLogP of 9.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(10S,13R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 91339326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).