(1S,4S,5R,8R,13R,14R,17S,18R)-11-isocyano-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-10,16-dione

C31H43NO3 — CID 58456477

IUPAC(1S,4S,5R,8R,13R,14R,17S,18R)-11-isocyano-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-10,16-dione
SMILES[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)[C@]45OC[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/C31H43NO3/c1-25(2)11-13-30-14-12-29(7)28(6)10-9-20-26(3,4)24(34)19(32-8)16-27(20,5)21(28)15-23(33)31(29,35-18-30)22(30)17-25/h16,20-22H,9-15,17-18H2,1-7H3/t20-,21+,22+,27-,28+,29-,30+,31+/m0/s1
InChIKeyCTLILTGLOZIMOI-SWZIUVRYSA-N
MW477.69 g/mol
LogP6.79
Rot. Bonds

About (1S,4S,5R,8R,13R,14R,17S,18R)-11-isocyano-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-10,16-dione

(1S,4S,5R,8R,13R,14R,17S,18R)-11-isocyano-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-10,16-dione (PubChem CID 58456477) has the molecular formula C31H43NO3 and a molecular weight of 477.69 g/mol. Its IUPAC name is (1S,4S,5R,8R,13R,14R,17S,18R)-11-isocyano-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-10,16-dione.

Molecular Properties

Compound Name(1S,4S,5R,8R,13R,14R,17S,18R)-11-isocyano-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-10,16-dione
PubChem CID58456477
Molecular FormulaC31H43NO3
Molecular Weight477.69 g/mol
Exact Mass477.32
IUPAC Name(1S,4S,5R,8R,13R,14R,17S,18R)-11-isocyano-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-10,16-dione
SMILES[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)[C@]45OC[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/C31H43NO3/c1-25(2)11-13-30-14-12-29(7)28(6)10-9-20-26(3,4)24(34)19(32-8)16-27(20,5)21(28)15-23(33)31(29,35-18-30)22(30)17-25/h16,20-22H,9-15,17-18H2,1-7H3/t20-,21+,22+,27-,28+,29-,30+,31+/m0/s1
InChIKeyCTLILTGLOZIMOI-SWZIUVRYSA-N
XLogP6.79
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.69
LogP ≤ 56.79
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,14R,17S,18R)-11-isocyano-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-10,16-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aR,6aR,6bR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicen-8a-ide-3,13-dione;carbanide;yttrium
CID 58456564
(4aS,6aR,6aR,6bR,8aR,12aR)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxylic acid
CID 123806204
(4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-8a-butyl-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione
CID 58456527
(6aR,6aR,6bR,8aR,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-methylsulfonylethyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione
CID 58456548
N-[(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicen-4a-yl]-2,2,2-trifluoroacetamide
CID 59203276
(1S,4S,5R,13R,17S)-4,5,9,9,13,20,20,24-octamethyl-10,16,23-trioxo-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile
CID 163440511
(4aR,6aR,6bR,8aR,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4,4,4-trifluoro-3-oxobutyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione
CID 147072186
bis((4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(1-hydroxypropyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione);(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione
CID 167625609
ethyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 159483655
tetrakis((4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(1-hydroxypropyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione);(4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-propyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione
CID 157444411
(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
(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxylic acid;(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-phenylpropanoyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione
CID 160620027

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8R,13R,14R,17S,18R)-11-isocyano-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-10,16-dione?
The IUPAC name of (1S,4S,5R,8R,13R,14R,17S,18R)-11-isocyano-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-10,16-dione (CID 58456477) is (1S,4S,5R,8R,13R,14R,17S,18R)-11-isocyano-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-10,16-dione.
What is the SMILES notation for (1S,4S,5R,8R,13R,14R,17S,18R)-11-isocyano-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-10,16-dione?
The canonical SMILES for (1S,4S,5R,8R,13R,14R,17S,18R)-11-isocyano-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-10,16-dione is [C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)[C@]45OC[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,14R,17S,18R)-11-isocyano-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-10,16-dione?
The InChIKey is CTLILTGLOZIMOI-SWZIUVRYSA-N. The full InChI is InChI=1S/C31H43NO3/c1-25(2)11-13-30-14-12-29(7)28(6)10-9-20-26(3,4)24(34)19(32-8)16-27(20,5)21(28)15-23(33)31(29,35-18-30)22(30)17-25/h16,20-22H,9-15,17-18H2,1-7H3/t20-,21+,22+,27-,28+,29-,30+,31+/m0/s1.
What are the key properties of (1S,4S,5R,8R,13R,14R,17S,18R)-11-isocyano-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-10,16-dione?
(1S,4S,5R,8R,13R,14R,17S,18R)-11-isocyano-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-10,16-dione has a molecular weight of 477.69 g/mol, XLogP of 6.79, 0 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,14R,17S,18R)-11-isocyano-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-10,16-dione is sourced from PubChem (CID 58456477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).