tert-butyl N-[[(4aS,6aR,6bS,8aR,12aS,14aS,14bS)-11-cyano-2,2,6a,6b,9,9,12a,14b-octamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14a-octahydro-1H-picen-4a-yl]methyl]carbamate

C37H54N2O4 — CID 156798260

IUPACtert-butyl N-[[(4aS,6aR,6bS,8aR,12aS,14aS,14bS)-11-cyano-2,2,6a,6b,9,9,12a,14b-octamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14a-octahydro-1H-picen-4a-yl]methyl]carbamate
SMILESCC1(C)CC[C@]2(CNC(=O)OC(C)(C)C)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@]2(C)C1
InChIInChI=1S/C37H54N2O4/c1-30(2,3)43-29(42)39-22-37-16-14-31(4,5)21-36(37,11)27-24(40)18-26-33(8)19-23(20-38)28(41)32(6,7)25(33)12-13-34(26,9)35(27,10)15-17-37/h18-19,25,27H,12-17,21-22H2,1-11H3,(H,39,42)/t25-,27-,33-,34+,35+,36-,37+/m0/s1
InChIKeyAXLGOARJVYOFCK-INALYCAKSA-N
MW590.85 g/mol
LogP8.12
Rot. Bonds2

About tert-butyl N-[[(4aS,6aR,6bS,8aR,12aS,14aS,14bS)-11-cyano-2,2,6a,6b,9,9,12a,14b-octamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14a-octahydro-1H-picen-4a-yl]methyl]carbamate

tert-butyl N-[[(4aS,6aR,6bS,8aR,12aS,14aS,14bS)-11-cyano-2,2,6a,6b,9,9,12a,14b-octamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14a-octahydro-1H-picen-4a-yl]methyl]carbamate (PubChem CID 156798260) has the molecular formula C37H54N2O4 and a molecular weight of 590.85 g/mol. Its IUPAC name is tert-butyl N-[[(4aS,6aR,6bS,8aR,12aS,14aS,14bS)-11-cyano-2,2,6a,6b,9,9,12a,14b-octamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14a-octahydro-1H-picen-4a-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(4aS,6aR,6bS,8aR,12aS,14aS,14bS)-11-cyano-2,2,6a,6b,9,9,12a,14b-octamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14a-octahydro-1H-picen-4a-yl]methyl]carbamate
PubChem CID156798260
Molecular FormulaC37H54N2O4
Molecular Weight590.85 g/mol
Exact Mass590.41
IUPAC Nametert-butyl N-[[(4aS,6aR,6bS,8aR,12aS,14aS,14bS)-11-cyano-2,2,6a,6b,9,9,12a,14b-octamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14a-octahydro-1H-picen-4a-yl]methyl]carbamate
SMILESCC1(C)CC[C@]2(CNC(=O)OC(C)(C)C)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@]2(C)C1
InChIInChI=1S/C37H54N2O4/c1-30(2,3)43-29(42)39-22-37-16-14-31(4,5)21-36(37,11)27-24(40)18-26-33(8)19-23(20-38)28(41)32(6,7)25(33)12-13-34(26,9)35(27,10)15-17-37/h18-19,25,27H,12-17,21-22H2,1-11H3,(H,39,42)/t25-,27-,33-,34+,35+,36-,37+/m0/s1
InChIKeyAXLGOARJVYOFCK-INALYCAKSA-N
XLogP8.12
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.85
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[(4aS,6aR,6bS,8aR,12aS,14aS,14bS)-11-cyano-2,2,6a,6b,9,9,12a,14b-octamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14a-octahydro-1H-picen-4a-yl]methyl]carbamate with MolForge

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Related Compounds

1-[[(4aS,6aR,6bS,12aS,14aS,14bS)-11-cyano-2,2,6a,6b,9,9,12a,14b-octamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14a-octahydro-1H-picen-4a-yl]methyl]-3-methylurea
CID 156517276
tert-butyl 3-(11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl)propanoate
CID 123555810
1-(11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl)-3-ethylurea
CID 77232605
1-[(4aS,6aR,6bS,8aR,12aS,14aR,14bR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-3-ethylurea
CID 66772975
methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 148516715
methyl 3-[(4aR,6aR,6bS,8aR,12aS,14bR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate
CID 170093272
2-[(4aR,6aR,6bS,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]acetic acid
CID 58456495
2-[(4aR,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoic acid
CID 67434522
2-[(4aR,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]acetic acid
CID 67433918
(6aS,6bR,8aR,14bS)-8a-(3-hydroxypropyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 166848862
8a-(cyclopropylsulfanylamino)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 123992639
N-[(4aS,6aR,6bS,12aS,14aR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]cyclopropanecarboxamide
CID 156517277

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(4aS,6aR,6bS,8aR,12aS,14aS,14bS)-11-cyano-2,2,6a,6b,9,9,12a,14b-octamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14a-octahydro-1H-picen-4a-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(4aS,6aR,6bS,8aR,12aS,14aS,14bS)-11-cyano-2,2,6a,6b,9,9,12a,14b-octamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14a-octahydro-1H-picen-4a-yl]methyl]carbamate (CID 156798260) is tert-butyl N-[[(4aS,6aR,6bS,8aR,12aS,14aS,14bS)-11-cyano-2,2,6a,6b,9,9,12a,14b-octamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14a-octahydro-1H-picen-4a-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(4aS,6aR,6bS,8aR,12aS,14aS,14bS)-11-cyano-2,2,6a,6b,9,9,12a,14b-octamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14a-octahydro-1H-picen-4a-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(4aS,6aR,6bS,8aR,12aS,14aS,14bS)-11-cyano-2,2,6a,6b,9,9,12a,14b-octamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14a-octahydro-1H-picen-4a-yl]methyl]carbamate is CC1(C)CC[C@]2(CNC(=O)OC(C)(C)C)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@]2(C)C1.
What is the InChIKey of tert-butyl N-[[(4aS,6aR,6bS,8aR,12aS,14aS,14bS)-11-cyano-2,2,6a,6b,9,9,12a,14b-octamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14a-octahydro-1H-picen-4a-yl]methyl]carbamate?
The InChIKey is AXLGOARJVYOFCK-INALYCAKSA-N. The full InChI is InChI=1S/C37H54N2O4/c1-30(2,3)43-29(42)39-22-37-16-14-31(4,5)21-36(37,11)27-24(40)18-26-33(8)19-23(20-38)28(41)32(6,7)25(33)12-13-34(26,9)35(27,10)15-17-37/h18-19,25,27H,12-17,21-22H2,1-11H3,(H,39,42)/t25-,27-,33-,34+,35+,36-,37+/m0/s1.
What are the key properties of tert-butyl N-[[(4aS,6aR,6bS,8aR,12aS,14aS,14bS)-11-cyano-2,2,6a,6b,9,9,12a,14b-octamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14a-octahydro-1H-picen-4a-yl]methyl]carbamate?
tert-butyl N-[[(4aS,6aR,6bS,8aR,12aS,14aS,14bS)-11-cyano-2,2,6a,6b,9,9,12a,14b-octamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14a-octahydro-1H-picen-4a-yl]methyl]carbamate has a molecular weight of 590.85 g/mol, XLogP of 8.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(4aS,6aR,6bS,8aR,12aS,14aS,14bS)-11-cyano-2,2,6a,6b,9,9,12a,14b-octamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14a-octahydro-1H-picen-4a-yl]methyl]carbamate is sourced from PubChem (CID 156798260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).