[2-[[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,14a,14b-decahydro-1H-picen-4a-yl]amino]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide

C34H50N4O3S — CID 146506157

IUPAC[2-[[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,14a,14b-decahydro-1H-picen-4a-yl]amino]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESCC1(C)CC[C@]2(NCCS(C)(=O)=NC#N)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@@H]2C1
InChIInChI=1S/C34H50N4O3S/c1-29(2)11-13-34(37-15-16-42(8,41)38-21-36)14-12-33(7)27(23(34)19-29)24(39)17-26-31(5)18-22(20-35)28(40)30(3,4)25(31)9-10-32(26,33)6/h17-18,23,25,27-28,37,40H,9-16,19H2,1-8H3/t23-,25-,27-,28?,31-,32+,33+,34-,42?/m0/s1
InChIKeyHEBYKAFMNSEMIG-DSPDMKSBSA-N
MW594.87 g/mol
LogP5.92
Rot. Bonds4

About [2-[[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,14a,14b-decahydro-1H-picen-4a-yl]amino]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide

[2-[[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,14a,14b-decahydro-1H-picen-4a-yl]amino]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide (PubChem CID 146506157) has the molecular formula C34H50N4O3S and a molecular weight of 594.87 g/mol. Its IUPAC name is [2-[[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,14a,14b-decahydro-1H-picen-4a-yl]amino]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide.

Molecular Properties

Compound Name[2-[[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,14a,14b-decahydro-1H-picen-4a-yl]amino]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide
PubChem CID146506157
Molecular FormulaC34H50N4O3S
Molecular Weight594.87 g/mol
Exact Mass594.36
IUPAC Name[2-[[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,14a,14b-decahydro-1H-picen-4a-yl]amino]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESCC1(C)CC[C@]2(NCCS(C)(=O)=NC#N)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@@H]2C1
InChIInChI=1S/C34H50N4O3S/c1-29(2)11-13-34(37-15-16-42(8,41)38-21-36)14-12-33(7)27(23(34)19-29)24(39)17-26-31(5)18-22(20-35)28(40)30(3,4)25(31)9-10-32(26,33)6/h17-18,23,25,27-28,37,40H,9-16,19H2,1-8H3/t23-,25-,27-,28?,31-,32+,33+,34-,42?/m0/s1
InChIKeyHEBYKAFMNSEMIG-DSPDMKSBSA-N
XLogP5.92
TPSA126.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.87
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze [2-[[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,14a,14b-decahydro-1H-picen-4a-yl]amino]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide with MolForge

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Related Compounds

(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(dimethylamino)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-3H-picene-2-carbonitrile
CID 155021726
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(dimethoxyphosphorylmethyl)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-3H-picene-2-carbonitrile
CID 146506162
(4aR,6aS,6bR,8aR,14bS)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-13-oxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-3H-picene-2-carbonitrile
CID 129234622
N-[(4aR,6aR,6bS,8aR,12aR,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]ethanesulfonamide
CID 66884003
N-(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)methanesulfonamide
CID 77232640
N-[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,12a-pentamethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-9,1'-cyclopropane]-4a-yl]cyclopropanecarboxamide
CID 162698734
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
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
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
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]prop-2-enamide
CID 156517280
N-[(4aS,6aR,6bS,8aR,12aS)-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]prop-2-ynamide
CID 88577610
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

Frequently Asked Questions

What is the IUPAC name of [2-[[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,14a,14b-decahydro-1H-picen-4a-yl]amino]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The IUPAC name of [2-[[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,14a,14b-decahydro-1H-picen-4a-yl]amino]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide (CID 146506157) is [2-[[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,14a,14b-decahydro-1H-picen-4a-yl]amino]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide.
What is the SMILES notation for [2-[[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,14a,14b-decahydro-1H-picen-4a-yl]amino]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The canonical SMILES for [2-[[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,14a,14b-decahydro-1H-picen-4a-yl]amino]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide is CC1(C)CC[C@]2(NCCS(C)(=O)=NC#N)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@@H]2C1.
What is the InChIKey of [2-[[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,14a,14b-decahydro-1H-picen-4a-yl]amino]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The InChIKey is HEBYKAFMNSEMIG-DSPDMKSBSA-N. The full InChI is InChI=1S/C34H50N4O3S/c1-29(2)11-13-34(37-15-16-42(8,41)38-21-36)14-12-33(7)27(23(34)19-29)24(39)17-26-31(5)18-22(20-35)28(40)30(3,4)25(31)9-10-32(26,33)6/h17-18,23,25,27-28,37,40H,9-16,19H2,1-8H3/t23-,25-,27-,28?,31-,32+,33+,34-,42?/m0/s1.
What are the key properties of [2-[[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,14a,14b-decahydro-1H-picen-4a-yl]amino]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
[2-[[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,14a,14b-decahydro-1H-picen-4a-yl]amino]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide has a molecular weight of 594.87 g/mol, XLogP of 5.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,14a,14b-decahydro-1H-picen-4a-yl]amino]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 146506157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).