(1R,2R,5R,10S,11R,14S,15R,16R,18R,21R)-18-isocyano-1,2,5,8,8,15,20,20-octamethyl-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosane-12,19-dione

C31H45NO3 — CID 162014329

IUPAC(1R,2R,5R,10S,11R,14S,15R,16R,18R,21R)-18-isocyano-1,2,5,8,8,15,20,20-octamethyl-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosane-12,19-dione
SMILES[C-]#[N+][C@@]12O[C@@H]1[C@]1(C)[C@H]3CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]1C(C)(C)C2=O
InChIInChI=1S/C31H45NO3/c1-25(2)12-13-27(5)14-15-29(7)22(18(27)17-25)19(33)16-21-28(29,6)11-10-20-26(3,4)23(34)31(32-9)24(35-31)30(20,21)8/h18,20-22,24H,10-17H2,1-8H3/t18-,20-,21-,22-,24+,27+,28+,29+,30-,31-/m0/s1
InChIKeyRMUBKRZYSNLGOB-LLWBWQIDSA-N
MW479.71 g/mol
LogP6.87
Rot. Bonds

About (1R,2R,5R,10S,11R,14S,15R,16R,18R,21R)-18-isocyano-1,2,5,8,8,15,20,20-octamethyl-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosane-12,19-dione

(1R,2R,5R,10S,11R,14S,15R,16R,18R,21R)-18-isocyano-1,2,5,8,8,15,20,20-octamethyl-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosane-12,19-dione (PubChem CID 162014329) has the molecular formula C31H45NO3 and a molecular weight of 479.71 g/mol. Its IUPAC name is (1R,2R,5R,10S,11R,14S,15R,16R,18R,21R)-18-isocyano-1,2,5,8,8,15,20,20-octamethyl-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosane-12,19-dione.

Molecular Properties

Compound Name(1R,2R,5R,10S,11R,14S,15R,16R,18R,21R)-18-isocyano-1,2,5,8,8,15,20,20-octamethyl-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosane-12,19-dione
PubChem CID162014329
Molecular FormulaC31H45NO3
Molecular Weight479.71 g/mol
Exact Mass479.34
IUPAC Name(1R,2R,5R,10S,11R,14S,15R,16R,18R,21R)-18-isocyano-1,2,5,8,8,15,20,20-octamethyl-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosane-12,19-dione
SMILES[C-]#[N+][C@@]12O[C@@H]1[C@]1(C)[C@H]3CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]1C(C)(C)C2=O
InChIInChI=1S/C31H45NO3/c1-25(2)12-13-27(5)14-15-29(7)22(18(27)17-25)19(33)16-21-28(29,6)11-10-20-26(3,4)23(34)31(32-9)24(35-31)30(20,21)8/h18,20-22,24H,10-17H2,1-8H3/t18-,20-,21-,22-,24+,27+,28+,29+,30-,31-/m0/s1
InChIKeyRMUBKRZYSNLGOB-LLWBWQIDSA-N
XLogP6.87
TPSA51.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.71
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,5R,10S,11R,14S,15R,16R,18R,21R)-18-isocyano-1,2,5,8,8,15,20,20-octamethyl-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosane-12,19-dione with MolForge

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Related Compounds

methyl (1R,2R,5S,14S,15R,16R,18R,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosane-5-carboxylate
CID 90068518
(6aR,6aR,6bR,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbonitrile
CID 66710133
(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
2,2-difluoro-N-[(1S,2R,5S,10S,11R,15S,16R,18R,21R)-18-isocyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl]propanamide
CID 123804654
(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
(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-ethynyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbaldehyde
CID 123499976
methyl (2S,4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,13,14a,14b-tetradecahydropicene-2-carboxylate
CID 73055616
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CID 59203276
(6aR,6bR,8aR,14aR,14bR)-8a-ethenyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 89429211
(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(oxiran-2-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 87290226
(4aR,6aR,6aR,6bR,12aS,14aR,14bR)-8a-ethenyl-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-2-carbonitrile
CID 163617127

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,10S,11R,14S,15R,16R,18R,21R)-18-isocyano-1,2,5,8,8,15,20,20-octamethyl-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosane-12,19-dione?
The IUPAC name of (1R,2R,5R,10S,11R,14S,15R,16R,18R,21R)-18-isocyano-1,2,5,8,8,15,20,20-octamethyl-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosane-12,19-dione (CID 162014329) is (1R,2R,5R,10S,11R,14S,15R,16R,18R,21R)-18-isocyano-1,2,5,8,8,15,20,20-octamethyl-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosane-12,19-dione.
What is the SMILES notation for (1R,2R,5R,10S,11R,14S,15R,16R,18R,21R)-18-isocyano-1,2,5,8,8,15,20,20-octamethyl-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosane-12,19-dione?
The canonical SMILES for (1R,2R,5R,10S,11R,14S,15R,16R,18R,21R)-18-isocyano-1,2,5,8,8,15,20,20-octamethyl-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosane-12,19-dione is [C-]#[N+][C@@]12O[C@@H]1[C@]1(C)[C@H]3CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]1C(C)(C)C2=O.
What is the InChIKey of (1R,2R,5R,10S,11R,14S,15R,16R,18R,21R)-18-isocyano-1,2,5,8,8,15,20,20-octamethyl-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosane-12,19-dione?
The InChIKey is RMUBKRZYSNLGOB-LLWBWQIDSA-N. The full InChI is InChI=1S/C31H45NO3/c1-25(2)12-13-27(5)14-15-29(7)22(18(27)17-25)19(33)16-21-28(29,6)11-10-20-26(3,4)23(34)31(32-9)24(35-31)30(20,21)8/h18,20-22,24H,10-17H2,1-8H3/t18-,20-,21-,22-,24+,27+,28+,29+,30-,31-/m0/s1.
What are the key properties of (1R,2R,5R,10S,11R,14S,15R,16R,18R,21R)-18-isocyano-1,2,5,8,8,15,20,20-octamethyl-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosane-12,19-dione?
(1R,2R,5R,10S,11R,14S,15R,16R,18R,21R)-18-isocyano-1,2,5,8,8,15,20,20-octamethyl-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosane-12,19-dione has a molecular weight of 479.71 g/mol, XLogP of 6.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,10S,11R,14S,15R,16R,18R,21R)-18-isocyano-1,2,5,8,8,15,20,20-octamethyl-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosane-12,19-dione is sourced from PubChem (CID 162014329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).