tert-butyl (4R)-4-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]pentanoate

C28H45NO3 — CID 22869126

IUPACtert-butyl (4R)-4-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]pentanoate
SMILESCC1C[C@H]2NC(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)OC(C)(C)C)CC[C@H]3[C@H]12
InChIInChI=1S/C28H45NO3/c1-17(8-11-24(31)32-26(3,4)5)19-9-10-20-25-18(2)16-22-28(7,15-13-23(30)29-22)21(25)12-14-27(19,20)6/h13,15,17-22,25H,8-12,14,16H2,1-7H3,(H,29,30)/t17-,18?,19-,20+,21+,22-,25+,27-,28-/m1/s1
InChIKeyMBACQTBXPLQPGN-UODHJLKOSA-N
MW443.67 g/mol
LogP5.90
Rot. Bonds4

About tert-butyl (4R)-4-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]pentanoate

tert-butyl (4R)-4-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]pentanoate (PubChem CID 22869126) has the molecular formula C28H45NO3 and a molecular weight of 443.67 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]pentanoate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]pentanoate
PubChem CID22869126
Molecular FormulaC28H45NO3
Molecular Weight443.67 g/mol
Exact Mass443.34
IUPAC Nametert-butyl (4R)-4-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]pentanoate
SMILESCC1C[C@H]2NC(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)OC(C)(C)C)CC[C@H]3[C@H]12
InChIInChI=1S/C28H45NO3/c1-17(8-11-24(31)32-26(3,4)5)19-9-10-20-25-18(2)16-22-28(7,15-13-23(30)29-22)21(25)12-14-27(19,20)6/h13,15,17-22,25H,8-12,14,16H2,1-7H3,(H,29,30)/t17-,18?,19-,20+,21+,22-,25+,27-,28-/m1/s1
InChIKeyMBACQTBXPLQPGN-UODHJLKOSA-N
XLogP5.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.67
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (4R)-4-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]pentanoate with MolForge

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Related Compounds

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(5aR)-2,4,9a,11a-tetramethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid
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tert-butyl (4R)-4-[(9S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
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tert-butyl (4R)-4-[(5aS,6R,7S)-6-(3-amino-3-oxopropyl)-9-hydroxy-7-(hydroxymethyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoate
CID 174268906
(1R,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromen-7-one
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(3aS,3bR,9aR,9bR,11aS)-1-cyclopropyloxy-4-ethyl-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
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tert-butyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
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4-[[(10S,13R)-10,13-dimethyl-17-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
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[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
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[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 66603620
4-O-tert-butyl 1-O-[(3S,5R,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-aminobutanedioate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]pentanoate?
The IUPAC name of tert-butyl (4R)-4-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]pentanoate (CID 22869126) is tert-butyl (4R)-4-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]pentanoate.
What is the SMILES notation for tert-butyl (4R)-4-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]pentanoate?
The canonical SMILES for tert-butyl (4R)-4-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]pentanoate is CC1C[C@H]2NC(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)OC(C)(C)C)CC[C@H]3[C@H]12.
What is the InChIKey of tert-butyl (4R)-4-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]pentanoate?
The InChIKey is MBACQTBXPLQPGN-UODHJLKOSA-N. The full InChI is InChI=1S/C28H45NO3/c1-17(8-11-24(31)32-26(3,4)5)19-9-10-20-25-18(2)16-22-28(7,15-13-23(30)29-22)21(25)12-14-27(19,20)6/h13,15,17-22,25H,8-12,14,16H2,1-7H3,(H,29,30)/t17-,18?,19-,20+,21+,22-,25+,27-,28-/m1/s1.
What are the key properties of tert-butyl (4R)-4-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]pentanoate?
tert-butyl (4R)-4-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]pentanoate has a molecular weight of 443.67 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]pentanoate is sourced from PubChem (CID 22869126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).