3-[(1S,2R,5R,15R,16R,18R,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-5-hexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-enyl]-N-methylpropanamide

C35H50N2O3 — CID 126514018

IUPAC3-[(1S,2R,5R,15R,16R,18R,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-5-hexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-enyl]-N-methylpropanamide
SMILESCNC(=O)CC[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@]4(C)[C@H]5C[C@@]5(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C35H50N2O3/c1-29(2)13-15-34(12-10-26(39)37-8)16-14-32(6)27(21(34)18-29)22(38)17-24-31(32,5)11-9-23-30(3,4)28(40)35(20-36)19-25(35)33(23,24)7/h17,21,23,25,27H,9-16,18-19H2,1-8H3,(H,37,39)/t21?,23-,25+,27?,31+,32+,33-,34+,35-/m0/s1
InChIKeySUAKFJATZJRMFH-DASSMASZSA-N
MW546.80 g/mol
LogP6.81
Rot. Bonds3

About 3-[(1S,2R,5R,15R,16R,18R,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-5-hexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-enyl]-N-methylpropanamide

3-[(1S,2R,5R,15R,16R,18R,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-5-hexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-enyl]-N-methylpropanamide (PubChem CID 126514018) has the molecular formula C35H50N2O3 and a molecular weight of 546.80 g/mol. Its IUPAC name is 3-[(1S,2R,5R,15R,16R,18R,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-5-hexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-enyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[(1S,2R,5R,15R,16R,18R,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-5-hexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-enyl]-N-methylpropanamide
PubChem CID126514018
Molecular FormulaC35H50N2O3
Molecular Weight546.80 g/mol
Exact Mass546.38
IUPAC Name3-[(1S,2R,5R,15R,16R,18R,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-5-hexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-enyl]-N-methylpropanamide
SMILESCNC(=O)CC[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@]4(C)[C@H]5C[C@@]5(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C35H50N2O3/c1-29(2)13-15-34(12-10-26(39)37-8)16-14-32(6)27(21(34)18-29)22(38)17-24-31(32,5)11-9-23-30(3,4)28(40)35(20-36)19-25(35)33(23,24)7/h17,21,23,25,27H,9-16,18-19H2,1-8H3,(H,37,39)/t21?,23-,25+,27?,31+,32+,33-,34+,35-/m0/s1
InChIKeySUAKFJATZJRMFH-DASSMASZSA-N
XLogP6.81
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.80
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(1S,2R,5R,15R,16R,18R,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-5-hexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-enyl]-N-methylpropanamide with MolForge

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Related Compounds

3-[(4aR,6aR,6bS,8aS,9R,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,5,6,7,8,8a,9,10,14a,14b-dodecahydropicen-4a-yl]-N-methylpropanamide
CID 138568118
3-[(4aR,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]-N-ethylpropanamide
CID 158082739
methyl 3-[(4aR,6aR,6bS,8aR,12aS,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]propanoate
CID 170093272
(6aS,6bR,8aR,14bS)-8a-(3-hydroxypropyl)-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 166848862
tert-butyl 3-(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)propanoate
CID 123555810
2-[(4aR,6aR,6bS,12aS,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]acetic acid
CID 58456495
2-[(4aR,6aR,6bS,8aR,12aS,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]acetic acid
CID 67433918
(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
3-[(4aR,6aR,6bS,8aS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]-N-(oxetan-3-yl)propanamide
CID 66546388
N-[(1S,2R,5S,15S,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]tricos-13-en-5-yl]-2,2-difluoropropanamide
CID 72694556
(4aR,6aS,6aS,6bR,8aR,14bS)-8a-ethyl-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 144797081
8a-[3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]-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 123619366

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R,5R,15R,16R,18R,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-5-hexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-enyl]-N-methylpropanamide?
The IUPAC name of 3-[(1S,2R,5R,15R,16R,18R,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-5-hexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-enyl]-N-methylpropanamide (CID 126514018) is 3-[(1S,2R,5R,15R,16R,18R,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-5-hexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-enyl]-N-methylpropanamide.
What is the SMILES notation for 3-[(1S,2R,5R,15R,16R,18R,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-5-hexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-enyl]-N-methylpropanamide?
The canonical SMILES for 3-[(1S,2R,5R,15R,16R,18R,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-5-hexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-enyl]-N-methylpropanamide is CNC(=O)CC[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@]4(C)[C@H]5C[C@@]5(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of 3-[(1S,2R,5R,15R,16R,18R,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-5-hexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-enyl]-N-methylpropanamide?
The InChIKey is SUAKFJATZJRMFH-DASSMASZSA-N. The full InChI is InChI=1S/C35H50N2O3/c1-29(2)13-15-34(12-10-26(39)37-8)16-14-32(6)27(21(34)18-29)22(38)17-24-31(32,5)11-9-23-30(3,4)28(40)35(20-36)19-25(35)33(23,24)7/h17,21,23,25,27H,9-16,18-19H2,1-8H3,(H,37,39)/t21?,23-,25+,27?,31+,32+,33-,34+,35-/m0/s1.
What are the key properties of 3-[(1S,2R,5R,15R,16R,18R,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-5-hexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-enyl]-N-methylpropanamide?
3-[(1S,2R,5R,15R,16R,18R,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-5-hexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-enyl]-N-methylpropanamide has a molecular weight of 546.80 g/mol, XLogP of 6.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R,5R,15R,16R,18R,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-5-hexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-enyl]-N-methylpropanamide is sourced from PubChem (CID 126514018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).