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

C32H45NO5 — CID 90068518

IUPACmethyl (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
SMILESCOC(=O)[C@]12CCC(C)(C)CC1C1C(=O)C[C@@H]3[C@@]4(C)[C@H]5O[C@@]5(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C32H45NO5/c1-26(2)11-13-31(25(36)37-8)14-12-29(6)22(18(31)16-26)19(34)15-21-28(29,5)10-9-20-27(3,4)23(35)32(17-33)24(38-32)30(20,21)7/h18,20-22,24H,9-16H2,1-8H3/t18?,20-,21-,22?,24+,28+,29+,30-,31-,32-/m0/s1
InChIKeyXNTQAGZLCULYIE-QKUHEODXSA-N
MW523.71 g/mol
LogP5.67
Rot. Bonds1

About 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

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 (PubChem CID 90068518) has the molecular formula C32H45NO5 and a molecular weight of 523.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID90068518
Molecular FormulaC32H45NO5
Molecular Weight523.71 g/mol
Exact Mass523.33
IUPAC Namemethyl (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
SMILESCOC(=O)[C@]12CCC(C)(C)CC1C1C(=O)C[C@@H]3[C@@]4(C)[C@H]5O[C@@]5(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C32H45NO5/c1-26(2)11-13-31(25(36)37-8)14-12-29(6)22(18(31)16-26)19(34)15-21-28(29,5)10-9-20-27(3,4)23(35)32(17-33)24(38-32)30(20,21)7/h18,20-22,24H,9-16H2,1-8H3/t18?,20-,21-,22?,24+,28+,29+,30-,31-,32-/m0/s1
InChIKeyXNTQAGZLCULYIE-QKUHEODXSA-N
XLogP5.67
TPSA96.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.71
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
methyl (4aS,6aR,6aR,6bR,8aR,11E,12aR,14aR,14bS)-11-(hydroxymethylidene)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,12,13,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 58458427
methyl (4aS,6aR,6bR,10S,12aR,14aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 71650752
methyl (4aS,6aR,6bR,12aR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 146158388
N-cyano-N-methoxy-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-carboxamide
CID 87200343
(1S,2R,5S,11S,15S,16R,18R,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-N-(2,2,2-trifluoroethyl)-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-ene-5-carboxamide
CID 90068415
methyl 2-[(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bR)-11-cyano-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]acetate
CID 67434280
methyl (1S,2R,5S,10S,11R,15S,16R,18R,21R)-18-carbamoyl-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-ene-5-carboxylate
CID 118100052
(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-cyano-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-carbonyl azide
CID 173482866
(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a,7,8,8a,11,12,13,14a,14b-tetradecahydropicene-4a-carboxamide
CID 66775344
(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,8aS,9S,12aR)-11-cyano-10-hydroxy-N-methoxy-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,5,6,6a,7,8,8a,9,10,13,14a,14b-tetradecahydropicene-4a-carboxamide
CID 163670942

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]12CCC(C)(C)CC1C1C(=O)C[C@@H]3[C@@]4(C)[C@H]5O[C@@]5(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of 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?
The InChIKey is XNTQAGZLCULYIE-QKUHEODXSA-N. The full InChI is InChI=1S/C32H45NO5/c1-26(2)11-13-31(25(36)37-8)14-12-29(6)22(18(31)16-26)19(34)15-21-28(29,5)10-9-20-27(3,4)23(35)32(17-33)24(38-32)30(20,21)7/h18,20-22,24H,9-16H2,1-8H3/t18?,20-,21-,22?,24+,28+,29+,30-,31-,32-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 523.71 g/mol, XLogP of 5.67, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90068518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).