(4R)-4-[(3R,3aR,6S,7S,9S,9bR)-9-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid

C28H42O6 — CID 90670060

IUPAC(4R)-4-[(3R,3aR,6S,7S,9S,9bR)-9-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid
SMILESC=C(C)[C@@H]1C[C@H](O)C2=C(C(=O)C[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@]23C)[C@@]1(C)CCC(=O)OC
InChIInChI=1S/C28H42O6/c1-16(2)19-14-20(29)25-24(26(19,4)12-11-23(33)34-7)21(30)15-28(6)18(10-13-27(25,28)5)17(3)8-9-22(31)32/h17-20,29H,1,8-15H2,2-7H3,(H,31,32)/t17-,18-,19+,20+,26+,27+,28-/m1/s1
InChIKeyNIMMHBASIZOWOI-IDISLCOVSA-N
MW474.64 g/mol
LogP5.10
Rot. Bonds8

About (4R)-4-[(3R,3aR,6S,7S,9S,9bR)-9-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid

(4R)-4-[(3R,3aR,6S,7S,9S,9bR)-9-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid (PubChem CID 90670060) has the molecular formula C28H42O6 and a molecular weight of 474.64 g/mol. Its IUPAC name is (4R)-4-[(3R,3aR,6S,7S,9S,9bR)-9-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(3R,3aR,6S,7S,9S,9bR)-9-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid
PubChem CID90670060
Molecular FormulaC28H42O6
Molecular Weight474.64 g/mol
Exact Mass474.30
IUPAC Name(4R)-4-[(3R,3aR,6S,7S,9S,9bR)-9-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid
SMILESC=C(C)[C@@H]1C[C@H](O)C2=C(C(=O)C[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@]23C)[C@@]1(C)CCC(=O)OC
InChIInChI=1S/C28H42O6/c1-16(2)19-14-20(29)25-24(26(19,4)12-11-23(33)34-7)21(30)15-28(6)18(10-13-27(25,28)5)17(3)8-9-22(31)32/h17-20,29H,1,8-15H2,2-7H3,(H,31,32)/t17-,18-,19+,20+,26+,27+,28-/m1/s1
InChIKeyNIMMHBASIZOWOI-IDISLCOVSA-N
XLogP5.10
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.64
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R)-4-[(3R,3aR,6S,7S,9S,9bR)-9-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[9-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid
CID 162893155
methyl (4R)-4-[(3S,5R,7S,10S,13R,14R,17R)-3-acetyloxy-7-deuterio-7-hydroxy-4,4,10,13,14-pentamethyl-11-oxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 102166889
6-[6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
CID 72661781
butyl 4-(7-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 76535390
(4S)-4-[(3R,5S,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 125124866
(E,6R)-6-[(4R,5R,7S,10S,13R,14R,17R)-7-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 122182451
methyl 4-[(5R,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 154791018
methyl (4R)-4-[(3S,5R,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 71718315
(6R)-6-[(4S,5S,7S,10S,13R,14S,17R)-7,14-dihydroxy-4,10,13-trimethyl-3,11-dioxo-1,2,4,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
CID 50900756
4-[7,15-dihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 14109385
(4R)-4-[(5S,7S,10S,13R,14R,17R)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 152771871
(5R,7S,10S,13R,14R,17R)-7-hydroxy-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 122182457

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,3aR,6S,7S,9S,9bR)-9-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid?
The IUPAC name of (4R)-4-[(3R,3aR,6S,7S,9S,9bR)-9-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid (CID 90670060) is (4R)-4-[(3R,3aR,6S,7S,9S,9bR)-9-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid.
What is the SMILES notation for (4R)-4-[(3R,3aR,6S,7S,9S,9bR)-9-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid?
The canonical SMILES for (4R)-4-[(3R,3aR,6S,7S,9S,9bR)-9-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid is C=C(C)[C@@H]1C[C@H](O)C2=C(C(=O)C[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@]23C)[C@@]1(C)CCC(=O)OC.
What is the InChIKey of (4R)-4-[(3R,3aR,6S,7S,9S,9bR)-9-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid?
The InChIKey is NIMMHBASIZOWOI-IDISLCOVSA-N. The full InChI is InChI=1S/C28H42O6/c1-16(2)19-14-20(29)25-24(26(19,4)12-11-23(33)34-7)21(30)15-28(6)18(10-13-27(25,28)5)17(3)8-9-22(31)32/h17-20,29H,1,8-15H2,2-7H3,(H,31,32)/t17-,18-,19+,20+,26+,27+,28-/m1/s1.
What are the key properties of (4R)-4-[(3R,3aR,6S,7S,9S,9bR)-9-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid?
(4R)-4-[(3R,3aR,6S,7S,9S,9bR)-9-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid has a molecular weight of 474.64 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,3aR,6S,7S,9S,9bR)-9-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid is sourced from PubChem (CID 90670060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).