(1S,4S,5R,8R,13R,17S,18R)-23-butyl-11-isocyano-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-10,16-dione;methane

C36H53NO3 — CID 160858215

IUPAC(1S,4S,5R,8R,13R,17S,18R)-23-butyl-11-isocyano-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-10,16-dione;methane
SMILESC.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@]45OC(CCCC)[C@@]6(CCC(C)(C)C[C@H]64)CC[C@@]5(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C35H49NO3.CH4/c1-10-11-12-27-34-17-15-29(2,3)21-25(34)35(39-27)26(37)19-24-31(6)20-22(36-9)28(38)30(4,5)23(31)13-14-32(24,7)33(35,8)16-18-34;/h19-20,23,25,27H,10-18,21H2,1-8H3;1H4/t23-,25+,27?,31-,32+,33-,34-,35+;/m0./s1
InChIKeySKDJHBUUJJEJDA-RMTAAPPSSA-N
MW547.82 g/mol
LogP8.91
Rot. Bonds3

About (1S,4S,5R,8R,13R,17S,18R)-23-butyl-11-isocyano-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-10,16-dione;methane

(1S,4S,5R,8R,13R,17S,18R)-23-butyl-11-isocyano-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-10,16-dione;methane (PubChem CID 160858215) has the molecular formula C36H53NO3 and a molecular weight of 547.82 g/mol. Its IUPAC name is (1S,4S,5R,8R,13R,17S,18R)-23-butyl-11-isocyano-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-10,16-dione;methane.

Molecular Properties

Compound Name(1S,4S,5R,8R,13R,17S,18R)-23-butyl-11-isocyano-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-10,16-dione;methane
PubChem CID160858215
Molecular FormulaC36H53NO3
Molecular Weight547.82 g/mol
Exact Mass547.40
IUPAC Name(1S,4S,5R,8R,13R,17S,18R)-23-butyl-11-isocyano-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-10,16-dione;methane
SMILESC.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@]45OC(CCCC)[C@@]6(CCC(C)(C)C[C@H]64)CC[C@@]5(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C35H49NO3.CH4/c1-10-11-12-27-34-17-15-29(2,3)21-25(34)35(39-27)26(37)19-24-31(6)20-22(36-9)28(38)30(4,5)23(31)13-14-32(24,7)33(35,8)16-18-34;/h19-20,23,25,27H,10-18,21H2,1-8H3;1H4/t23-,25+,27?,31-,32+,33-,34-,35+;/m0./s1
InChIKeySKDJHBUUJJEJDA-RMTAAPPSSA-N
XLogP8.91
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.82
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (1S,4S,5R,8R,13R,17S,18R)-23-butyl-11-isocyano-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-10,16-dione;methane with MolForge

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Related Compounds

(1S,4S,5R,8R,13S,17S)-23-butyl-4,5,9,9,13,20,20-heptamethyl-10,16-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-11-carbonitrile
CID 73335697
(1S,5S,13R,16R,17S,20S,27R)-27-butyl-5,12,12,16,17,23,23-heptamethyl-10,26-dioxa-9-azaheptacyclo[18.5.2.01,17.04,16.05,13.07,11.020,25]heptacosa-3,7(11),8-trien-2-one
CID 144586900
(4aR,6aR,6aS,6bS,8aS,12aR,14bR)-8a-acetyl-6a-fluoro-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-5,6,7,8,9,10,12,12a-octahydro-4aH-picene-3,13-dione
CID 163440394
methyl (4aS,6aS,6bR,8aR,12aR,14aS,14bR)-14a-fluoro-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-4a-carboxylate
CID 162698768
(4aR,6aR,6aS,6bR,12aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-5,6,6a,7,8,8a,9,10,12,12a-decahydro-4aH-picene-3,13-dione
CID 160618122
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-(dimethylamino)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 59203289
N-[(4aS,6aR,6bS,8aR,12aR)-11-isocyano-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 123357179
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-isocyanato-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 59203254
1-[(4aS,6aR,6bS,8aR,12aR)-11-isocyano-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 123246412
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-(dimethylphosphorylmethyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 162698755
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-(cyclopropylmethylamino)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 157221092
CID 140592372
CID 140592372

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8R,13R,17S,18R)-23-butyl-11-isocyano-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-10,16-dione;methane?
The IUPAC name of (1S,4S,5R,8R,13R,17S,18R)-23-butyl-11-isocyano-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-10,16-dione;methane (CID 160858215) is (1S,4S,5R,8R,13R,17S,18R)-23-butyl-11-isocyano-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-10,16-dione;methane.
What is the SMILES notation for (1S,4S,5R,8R,13R,17S,18R)-23-butyl-11-isocyano-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-10,16-dione;methane?
The canonical SMILES for (1S,4S,5R,8R,13R,17S,18R)-23-butyl-11-isocyano-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-10,16-dione;methane is C.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@]45OC(CCCC)[C@@]6(CCC(C)(C)C[C@H]64)CC[C@@]5(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (1S,4S,5R,8R,13R,17S,18R)-23-butyl-11-isocyano-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-10,16-dione;methane?
The InChIKey is SKDJHBUUJJEJDA-RMTAAPPSSA-N. The full InChI is InChI=1S/C35H49NO3.CH4/c1-10-11-12-27-34-17-15-29(2,3)21-25(34)35(39-27)26(37)19-24-31(6)20-22(36-9)28(38)30(4,5)23(31)13-14-32(24,7)33(35,8)16-18-34;/h19-20,23,25,27H,10-18,21H2,1-8H3;1H4/t23-,25+,27?,31-,32+,33-,34-,35+;/m0./s1.
What are the key properties of (1S,4S,5R,8R,13R,17S,18R)-23-butyl-11-isocyano-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-10,16-dione;methane?
(1S,4S,5R,8R,13R,17S,18R)-23-butyl-11-isocyano-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-10,16-dione;methane has a molecular weight of 547.82 g/mol, XLogP of 8.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,8R,13R,17S,18R)-23-butyl-11-isocyano-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-10,16-dione;methane is sourced from PubChem (CID 160858215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).