(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-(3-morpholin-4-ylpropanoyloxy)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid

C37H55NO8 — CID 172788512

IUPAC(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-(3-morpholin-4-ylpropanoyloxy)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid
SMILESC[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCN6CCOCC6)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C37H55NO8/c1-32-12-13-33(2,30(41)42)22-24(32)23-21-25(39)29-34(3)10-8-27(46-28(40)9-16-38-17-19-45-20-18-38)37(6,31(43)44)26(34)7-11-36(29,5)35(23,4)15-14-32/h21,24,26-27,29H,7-20,22H2,1-6H3,(H,41,42)(H,43,44)/t24-,26+,27-,29+,32+,33-,34-,35+,36+,37-/m0/s1
InChIKeyPFWAYEFWMHYIIZ-AEKSJFSTSA-N
MW641.85 g/mol
LogP5.75
Rot. Bonds6

About (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-(3-morpholin-4-ylpropanoyloxy)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid

(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-(3-morpholin-4-ylpropanoyloxy)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid (PubChem CID 172788512) has the molecular formula C37H55NO8 and a molecular weight of 641.85 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-(3-morpholin-4-ylpropanoyloxy)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-(3-morpholin-4-ylpropanoyloxy)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid
PubChem CID172788512
Molecular FormulaC37H55NO8
Molecular Weight641.85 g/mol
Exact Mass641.39
IUPAC Name(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-(3-morpholin-4-ylpropanoyloxy)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid
SMILESC[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCN6CCOCC6)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C37H55NO8/c1-32-12-13-33(2,30(41)42)22-24(32)23-21-25(39)29-34(3)10-8-27(46-28(40)9-16-38-17-19-45-20-18-38)37(6,31(43)44)26(34)7-11-36(29,5)35(23,4)15-14-32/h21,24,26-27,29H,7-20,22H2,1-6H3,(H,41,42)(H,43,44)/t24-,26+,27-,29+,32+,33-,34-,35+,36+,37-/m0/s1
InChIKeyPFWAYEFWMHYIIZ-AEKSJFSTSA-N
XLogP5.75
TPSA130.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.85
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-(3-morpholin-4-ylpropanoyloxy)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,4aS,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxypropanoyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 146036895
disodium;(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxypropanoyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;hydride
CID 173053660
2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(3-oxobutanoyloxy)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 86628805
(2S,4aS,6aS,6bR,10S,12aS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 45024399
(2S,4aS,6aS,6aS,6bR,8aR,10S,12aS,14bS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 40884570
(2R,4aR,6aS,6aS,6bR,8aR,10S,12aR,14bS)-10-methoxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 163030196
[(2R)-1-morpholin-4-ylpropan-2-yl] (2R,4aR,6aR,6aR,6bR,8aS,10R,12aR,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 129449512
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-prop-2-enoyloxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 101120606
(2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-(3-carboxy-3-methylbutanoyl)oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 143538921
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(methoxyamino)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 52947144
(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-13-oxo-10-propanoyloxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 162719248
(2S,4aS,6aR,6aS,6bR,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 23426892

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-(3-morpholin-4-ylpropanoyloxy)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid?
The IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-(3-morpholin-4-ylpropanoyloxy)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid (CID 172788512) is (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-(3-morpholin-4-ylpropanoyloxy)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid.
What is the SMILES notation for (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-(3-morpholin-4-ylpropanoyloxy)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid?
The canonical SMILES for (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-(3-morpholin-4-ylpropanoyloxy)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid is C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCN6CCOCC6)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-(3-morpholin-4-ylpropanoyloxy)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid?
The InChIKey is PFWAYEFWMHYIIZ-AEKSJFSTSA-N. The full InChI is InChI=1S/C37H55NO8/c1-32-12-13-33(2,30(41)42)22-24(32)23-21-25(39)29-34(3)10-8-27(46-28(40)9-16-38-17-19-45-20-18-38)37(6,31(43)44)26(34)7-11-36(29,5)35(23,4)15-14-32/h21,24,26-27,29H,7-20,22H2,1-6H3,(H,41,42)(H,43,44)/t24-,26+,27-,29+,32+,33-,34-,35+,36+,37-/m0/s1.
What are the key properties of (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-(3-morpholin-4-ylpropanoyloxy)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid?
(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-(3-morpholin-4-ylpropanoyloxy)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid has a molecular weight of 641.85 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-(3-morpholin-4-ylpropanoyloxy)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid is sourced from PubChem (CID 172788512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).