ethyl 2-[[(2S,4aS,6aR,6aS,6bR,10S,14bR)-10-ethyl-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-carbonyl]amino]propanoate

C37H59NO4 — CID 142168449

IUPACethyl 2-[[(2S,4aS,6aR,6aS,6bR,10S,14bR)-10-ethyl-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-carbonyl]amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4C5(C)CC[C@H](CC)C(C)(C)C5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C37H59NO4/c1-11-24-13-15-35(8)28(32(24,4)5)14-16-37(10)29(35)27(39)21-25-26-22-34(7,31(41)38-23(3)30(40)42-12-2)18-17-33(26,6)19-20-36(25,37)9/h21,23-24,26,28-29H,11-20,22H2,1-10H3,(H,38,41)/t23?,24-,26-,28?,29+,33+,34-,35?,36+,37+/m0/s1
InChIKeyYDLRUBHSQIMIHA-QSNJWFJDSA-N
MW581.88 g/mol
LogP8.06
Rot. Bonds5

About ethyl 2-[[(2S,4aS,6aR,6aS,6bR,10S,14bR)-10-ethyl-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-carbonyl]amino]propanoate

ethyl 2-[[(2S,4aS,6aR,6aS,6bR,10S,14bR)-10-ethyl-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-carbonyl]amino]propanoate (PubChem CID 142168449) has the molecular formula C37H59NO4 and a molecular weight of 581.88 g/mol. Its IUPAC name is ethyl 2-[[(2S,4aS,6aR,6aS,6bR,10S,14bR)-10-ethyl-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-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[(2S,4aS,6aR,6aS,6bR,10S,14bR)-10-ethyl-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-carbonyl]amino]propanoate
PubChem CID142168449
Molecular FormulaC37H59NO4
Molecular Weight581.88 g/mol
Exact Mass581.44
IUPAC Nameethyl 2-[[(2S,4aS,6aR,6aS,6bR,10S,14bR)-10-ethyl-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-carbonyl]amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4C5(C)CC[C@H](CC)C(C)(C)C5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C37H59NO4/c1-11-24-13-15-35(8)28(32(24,4)5)14-16-37(10)29(35)27(39)21-25-26-22-34(7,31(41)38-23(3)30(40)42-12-2)18-17-33(26,6)19-20-36(25,37)9/h21,23-24,26,28-29H,11-20,22H2,1-10H3,(H,38,41)/t23?,24-,26-,28?,29+,33+,34-,35?,36+,37+/m0/s1
InChIKeyYDLRUBHSQIMIHA-QSNJWFJDSA-N
XLogP8.06
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.88
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[[(2S,4aS,6aR,6aS,6bR,10S,14bR)-10-ethyl-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-carbonyl]amino]propanoate with MolForge

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Related Compounds

ethyl 2-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,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-carbonyl]amino]acetate
CID 71677353
ethyl (2S,4aS,6aS,6bR,10S,12aS)-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-carboxylate
CID 71091041
[2-[(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carbamoyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]-1-ethoxyethyl] acetate
CID 90727367
methyl (2S)-2-[[(2S,4aS,6aS,6bR,8aR,10S,12aS,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-carbonyl]amino]-4-methylpentanoate
CID 52953128
(2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-10-(hydroxymethyl)-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 118653312
methyl (2S,4aS,6aR,6aS,6bR,8aR,12aS)-10-amino-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 157457823
(2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-acetamido-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-propan-2-yloxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
CID 87104230
10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-[(2-methylpropan-2-yl)oxy]-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
CID 75253500
ethyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(2-aminoacetyl)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-carboxylate
CID 52946676
(2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-amino-N-ethoxy-N-ethyl-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-carboxamide
CID 87104858
(4-ethoxy-4-oxobutyl) (2S,4aS,6aR,6aS,6bR,8aR,10S,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-carboxylate
CID 70694075
ethyl 2-[[6-[[(6aR,6bS,8aS,11S,14bS)-11-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-diacetyloxy-5-[3,4,5-triacetyloxy-6-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]oxan-2-yl]oxyoxane-2-carbonyl]amino]-3-methylbutanoate
CID 46397435

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S,4aS,6aR,6aS,6bR,10S,14bR)-10-ethyl-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-carbonyl]amino]propanoate?
The IUPAC name of ethyl 2-[[(2S,4aS,6aR,6aS,6bR,10S,14bR)-10-ethyl-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-carbonyl]amino]propanoate (CID 142168449) is ethyl 2-[[(2S,4aS,6aR,6aS,6bR,10S,14bR)-10-ethyl-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-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 2-[[(2S,4aS,6aR,6aS,6bR,10S,14bR)-10-ethyl-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-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 2-[[(2S,4aS,6aR,6aS,6bR,10S,14bR)-10-ethyl-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-carbonyl]amino]propanoate is CCOC(=O)C(C)NC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4C5(C)CC[C@H](CC)C(C)(C)C5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of ethyl 2-[[(2S,4aS,6aR,6aS,6bR,10S,14bR)-10-ethyl-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-carbonyl]amino]propanoate?
The InChIKey is YDLRUBHSQIMIHA-QSNJWFJDSA-N. The full InChI is InChI=1S/C37H59NO4/c1-11-24-13-15-35(8)28(32(24,4)5)14-16-37(10)29(35)27(39)21-25-26-22-34(7,31(41)38-23(3)30(40)42-12-2)18-17-33(26,6)19-20-36(25,37)9/h21,23-24,26,28-29H,11-20,22H2,1-10H3,(H,38,41)/t23?,24-,26-,28?,29+,33+,34-,35?,36+,37+/m0/s1.
What are the key properties of ethyl 2-[[(2S,4aS,6aR,6aS,6bR,10S,14bR)-10-ethyl-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-carbonyl]amino]propanoate?
ethyl 2-[[(2S,4aS,6aR,6aS,6bR,10S,14bR)-10-ethyl-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-carbonyl]amino]propanoate has a molecular weight of 581.88 g/mol, XLogP of 8.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S,4aS,6aR,6aS,6bR,10S,14bR)-10-ethyl-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-carbonyl]amino]propanoate is sourced from PubChem (CID 142168449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).