4-[(3aR,7R,9aR)-3a,6,6-trimethyl-7-[(2S)-2-(methylaminomethyl)butyl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid

C27H49NO2 — CID 163554970

IUPAC4-[(3aR,7R,9aR)-3a,6,6-trimethyl-7-[(2S)-2-(methylaminomethyl)butyl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid
SMILESCC[C@H](CNC)C[C@H]1CC[C@@H]2C(CC[C@]3(C)C(C(C)CCC(=O)O)CCC23)C1(C)C
InChIInChI=1S/C27H49NO2/c1-7-19(17-28-6)16-20-9-10-21-23(26(20,3)4)14-15-27(5)22(11-12-24(21)27)18(2)8-13-25(29)30/h18-24,28H,7-17H2,1-6H3,(H,29,30)/t18?,19-,20+,21+,22?,23?,24?,27+/m0/s1
InChIKeyFMGOJNSVISPCBX-YRPOHSFJSA-N
MW419.69 g/mol
LogP6.62
Rot. Bonds9

About 4-[(3aR,7R,9aR)-3a,6,6-trimethyl-7-[(2S)-2-(methylaminomethyl)butyl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid

4-[(3aR,7R,9aR)-3a,6,6-trimethyl-7-[(2S)-2-(methylaminomethyl)butyl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid (PubChem CID 163554970) has the molecular formula C27H49NO2 and a molecular weight of 419.69 g/mol. Its IUPAC name is 4-[(3aR,7R,9aR)-3a,6,6-trimethyl-7-[(2S)-2-(methylaminomethyl)butyl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid.

Molecular Properties

Compound Name4-[(3aR,7R,9aR)-3a,6,6-trimethyl-7-[(2S)-2-(methylaminomethyl)butyl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid
PubChem CID163554970
Molecular FormulaC27H49NO2
Molecular Weight419.69 g/mol
Exact Mass419.38
IUPAC Name4-[(3aR,7R,9aR)-3a,6,6-trimethyl-7-[(2S)-2-(methylaminomethyl)butyl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid
SMILESCC[C@H](CNC)C[C@H]1CC[C@@H]2C(CC[C@]3(C)C(C(C)CCC(=O)O)CCC23)C1(C)C
InChIInChI=1S/C27H49NO2/c1-7-19(17-28-6)16-20-9-10-21-23(26(20,3)4)14-15-27(5)22(11-12-24(21)27)18(2)8-13-25(29)30/h18-24,28H,7-17H2,1-6H3,(H,29,30)/t18?,19-,20+,21+,22?,23?,24?,27+/m0/s1
InChIKeyFMGOJNSVISPCBX-YRPOHSFJSA-N
XLogP6.62
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.69
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[(3aR,7R,9aR)-3a,6,6-trimethyl-7-[(2S)-2-(methylaminomethyl)butyl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid with MolForge

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Related Compounds

4-[(5S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 130392407
4-(3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
CID 134253670
4-[(3R,5R,9S,10S,13R)-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]pentanoic acid
CID 70834894
(4R)-4-[(3R,5R,8S,9S,10R,13S,14S)-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]pentanoic acid
CID 53393619
4-[(3R,5R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 126492933
(4R)-4-[(3S,10S,13R)-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]pentanoic acid
CID 155152908
(4R)-4-[(3S,4R,5S,8S,9S,10R,13R,14S)-4-fluoro-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]pentanoic acid
CID 126640829
(4R)-4-[(3R,5S,8R,9R,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]pentanoic acid
CID 11875910
(4R)-4-[(3S,5S,8S,9S,10R,13S,14R,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]pentanoic acid
CID 6604247
(4R)-4-[(8S,9S,10S,13R,14S,17R)-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 69174338
azanium (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]pentanoic acid
CID 102254573
(4R)-4-[(8R,9S,10S,13R,14S,17R)-2,2,3,3-tetrahydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 67052817

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,7R,9aR)-3a,6,6-trimethyl-7-[(2S)-2-(methylaminomethyl)butyl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid?
The IUPAC name of 4-[(3aR,7R,9aR)-3a,6,6-trimethyl-7-[(2S)-2-(methylaminomethyl)butyl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid (CID 163554970) is 4-[(3aR,7R,9aR)-3a,6,6-trimethyl-7-[(2S)-2-(methylaminomethyl)butyl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid.
What is the SMILES notation for 4-[(3aR,7R,9aR)-3a,6,6-trimethyl-7-[(2S)-2-(methylaminomethyl)butyl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid?
The canonical SMILES for 4-[(3aR,7R,9aR)-3a,6,6-trimethyl-7-[(2S)-2-(methylaminomethyl)butyl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid is CC[C@H](CNC)C[C@H]1CC[C@@H]2C(CC[C@]3(C)C(C(C)CCC(=O)O)CCC23)C1(C)C.
What is the InChIKey of 4-[(3aR,7R,9aR)-3a,6,6-trimethyl-7-[(2S)-2-(methylaminomethyl)butyl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid?
The InChIKey is FMGOJNSVISPCBX-YRPOHSFJSA-N. The full InChI is InChI=1S/C27H49NO2/c1-7-19(17-28-6)16-20-9-10-21-23(26(20,3)4)14-15-27(5)22(11-12-24(21)27)18(2)8-13-25(29)30/h18-24,28H,7-17H2,1-6H3,(H,29,30)/t18?,19-,20+,21+,22?,23?,24?,27+/m0/s1.
What are the key properties of 4-[(3aR,7R,9aR)-3a,6,6-trimethyl-7-[(2S)-2-(methylaminomethyl)butyl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid?
4-[(3aR,7R,9aR)-3a,6,6-trimethyl-7-[(2S)-2-(methylaminomethyl)butyl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid has a molecular weight of 419.69 g/mol, XLogP of 6.62, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,7R,9aR)-3a,6,6-trimethyl-7-[(2S)-2-(methylaminomethyl)butyl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid is sourced from PubChem (CID 163554970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).