benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2-aminoacetyl)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

C39H56N2O4 — CID 155536216

IUPACbenzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2-aminoacetyl)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
SMILESCC1(C)[C@@H](NC(=O)CN)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C39H56N2O4/c1-34(2)29-13-16-39(7)32(37(29,5)15-14-30(34)41-31(43)23-40)28(42)21-26-27-22-36(4,18-17-35(27,3)19-20-38(26,39)6)33(44)45-24-25-11-9-8-10-12-25/h8-12,21,27,29-30,32H,13-20,22-24,40H2,1-7H3,(H,41,43)/t27-,29-,30-,32+,35+,36-,37-,38+,39+/m0/s1
InChIKeyDNJRWPWFBGMQCM-HHWJBJDSSA-N
MW616.89 g/mol
LogP7.15
Rot. Bonds5

About benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2-aminoacetyl)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

benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2-aminoacetyl)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 (PubChem CID 155536216) has the molecular formula C39H56N2O4 and a molecular weight of 616.89 g/mol. Its IUPAC name is benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2-aminoacetyl)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.

Molecular Properties

Compound Namebenzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2-aminoacetyl)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
PubChem CID155536216
Molecular FormulaC39H56N2O4
Molecular Weight616.89 g/mol
Exact Mass616.42
IUPAC Namebenzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2-aminoacetyl)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
SMILESCC1(C)[C@@H](NC(=O)CN)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C39H56N2O4/c1-34(2)29-13-16-39(7)32(37(29,5)15-14-30(34)41-31(43)23-40)28(42)21-26-27-22-36(4,18-17-35(27,3)19-20-38(26,39)6)33(44)45-24-25-11-9-8-10-12-25/h8-12,21,27,29-30,32H,13-20,22-24,40H2,1-7H3,(H,41,43)/t27-,29-,30-,32+,35+,36-,37-,38+,39+/m0/s1
InChIKeyDNJRWPWFBGMQCM-HHWJBJDSSA-N
XLogP7.15
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.89
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2-aminoacetyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2-aminoacetyl)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?
The IUPAC name of benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2-aminoacetyl)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 155536216) is benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2-aminoacetyl)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.
What is the SMILES notation for benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2-aminoacetyl)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?
The canonical SMILES for benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2-aminoacetyl)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 is CC1(C)[C@@H](NC(=O)CN)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2-aminoacetyl)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?
The InChIKey is DNJRWPWFBGMQCM-HHWJBJDSSA-N. The full InChI is InChI=1S/C39H56N2O4/c1-34(2)29-13-16-39(7)32(37(29,5)15-14-30(34)41-31(43)23-40)28(42)21-26-27-22-36(4,18-17-35(27,3)19-20-38(26,39)6)33(44)45-24-25-11-9-8-10-12-25/h8-12,21,27,29-30,32H,13-20,22-24,40H2,1-7H3,(H,41,43)/t27-,29-,30-,32+,35+,36-,37-,38+,39+/m0/s1.
What are the key properties of benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2-aminoacetyl)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?
benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2-aminoacetyl)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 has a molecular weight of 616.89 g/mol, XLogP of 7.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2-aminoacetyl)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 is sourced from PubChem (CID 155536216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).