(1S,2R,5R,10S,14S,20S)-8-cyano-7,14-dihydroxy-1,2,6,6,10,17,17,20-octamethyl-13-oxotetracyclo[12.8.0.02,11.05,10]docosa-7,11-diene-20-carboxamide

C32H48N2O4 — CID 90087964

IUPAC(1S,2R,5R,10S,14S,20S)-8-cyano-7,14-dihydroxy-1,2,6,6,10,17,17,20-octamethyl-13-oxotetracyclo[12.8.0.02,11.05,10]docosa-7,11-diene-20-carboxamide
SMILESCC1(C)CC[C@](C)(C(N)=O)CC[C@]2(C)[C@@](O)(CC1)C(=O)C=C1[C@@]3(C)CC(C#N)=C(O)C(C)(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C32H48N2O4/c1-26(2)11-13-28(5,25(34)37)14-15-31(8)30(7)10-9-21-27(3,4)24(36)20(19-33)18-29(21,6)22(30)17-23(35)32(31,38)16-12-26/h17,21,36,38H,9-16,18H2,1-8H3,(H2,34,37)/t21-,28-,29-,30+,31-,32+/m0/s1
InChIKeyUSJNGNVPZWVNMH-NPHWQWILSA-N
MW524.75 g/mol
LogP6.29
Rot. Bonds1

About (1S,2R,5R,10S,14S,20S)-8-cyano-7,14-dihydroxy-1,2,6,6,10,17,17,20-octamethyl-13-oxotetracyclo[12.8.0.02,11.05,10]docosa-7,11-diene-20-carboxamide

(1S,2R,5R,10S,14S,20S)-8-cyano-7,14-dihydroxy-1,2,6,6,10,17,17,20-octamethyl-13-oxotetracyclo[12.8.0.02,11.05,10]docosa-7,11-diene-20-carboxamide (PubChem CID 90087964) has the molecular formula C32H48N2O4 and a molecular weight of 524.75 g/mol. Its IUPAC name is (1S,2R,5R,10S,14S,20S)-8-cyano-7,14-dihydroxy-1,2,6,6,10,17,17,20-octamethyl-13-oxotetracyclo[12.8.0.02,11.05,10]docosa-7,11-diene-20-carboxamide.

Molecular Properties

Compound Name(1S,2R,5R,10S,14S,20S)-8-cyano-7,14-dihydroxy-1,2,6,6,10,17,17,20-octamethyl-13-oxotetracyclo[12.8.0.02,11.05,10]docosa-7,11-diene-20-carboxamide
PubChem CID90087964
Molecular FormulaC32H48N2O4
Molecular Weight524.75 g/mol
Exact Mass524.36
IUPAC Name(1S,2R,5R,10S,14S,20S)-8-cyano-7,14-dihydroxy-1,2,6,6,10,17,17,20-octamethyl-13-oxotetracyclo[12.8.0.02,11.05,10]docosa-7,11-diene-20-carboxamide
SMILESCC1(C)CC[C@](C)(C(N)=O)CC[C@]2(C)[C@@](O)(CC1)C(=O)C=C1[C@@]3(C)CC(C#N)=C(O)C(C)(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C32H48N2O4/c1-26(2)11-13-28(5,25(34)37)14-15-31(8)30(7)10-9-21-27(3,4)24(36)20(19-33)18-29(21,6)22(30)17-23(35)32(31,38)16-12-26/h17,21,36,38H,9-16,18H2,1-8H3,(H2,34,37)/t21-,28-,29-,30+,31-,32+/m0/s1
InChIKeyUSJNGNVPZWVNMH-NPHWQWILSA-N
XLogP6.29
TPSA124.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.75
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,2R,5R,10S,14S,20S)-8-cyano-7,14-dihydroxy-1,2,6,6,10,17,17,20-octamethyl-13-oxotetracyclo[12.8.0.02,11.05,10]docosa-7,11-diene-20-carboxamide with MolForge

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Related Compounds

11-cyano-10,14a-dihydroxy-2,2,6b,9,9,12a-hexamethyl-14-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-4a-carboxylic acid
CID 144586888
methyl (1S,2R,5R,10S,14S,20S)-8-cyano-14-hydroxy-1,2,6,6,10,17,17,20-octamethyl-7,13-dioxotetracyclo[12.8.0.02,11.05,10]docosa-8,11-diene-20-carboxylate
CID 90088002
methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 10744218
(4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-11-cyano-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-14-oxo-N-(2,2,2-trifluoroethyl)-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxamide
CID 138654054
methyl (4aS,6aR,6bS,8aR,12aS)-10-acetyloxy-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 70921155
methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-(5-methyl-1,3,4-oxadiazol-2-yl)-14-oxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 126733063
(4S,4aS,6aS,6bR,8aR,14bS)-3-hydroxy-8a-(3-hydroxypropyl)-4,6a,6b,11,11,14b-hexamethyl-13-oxo-1,4,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile
CID 70811993
(1R,5R,6R,8R,11R,14S,15S,18S)-5,10,10,14,15,21,21-heptamethyl-2,9,25-trioxoheptacyclo[16.5.2.01,15.04,14.05,11.06,8.018,23]pentacos-3-ene-8-carbonitrile
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(1S,2R,5S,6S,10S,13R,14S,20S)-7,13,14-trihydroxy-20-(hydroxymethyl)-1,2,6,10,17,17,20-heptamethyltetracyclo[12.8.0.02,11.05,10]docosa-7,11-diene-8-carbonitrile
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(4aR,6aR,6aS,6bS,8aS,14bS)-6a-hydroxy-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-5,6,7,8,9,10,12,12a-octahydro-4aH-picene-2-carbonitrile
CID 73335604
methyl 3-[(1R)-1-[3-[(1Z,2S,4aR,8aS)-7-cyano-6-hydroxy-2,5,5,8a-tetramethyl-1-(2-oxopropylidene)-3,4,4a,8-tetrahydronaphthalen-2-yl]-3-methylbutyl]-2,4,4-trimethylcyclohexyl]propanoate
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(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(oxan-4-yl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,10S,14S,20S)-8-cyano-7,14-dihydroxy-1,2,6,6,10,17,17,20-octamethyl-13-oxotetracyclo[12.8.0.02,11.05,10]docosa-7,11-diene-20-carboxamide?
The IUPAC name of (1S,2R,5R,10S,14S,20S)-8-cyano-7,14-dihydroxy-1,2,6,6,10,17,17,20-octamethyl-13-oxotetracyclo[12.8.0.02,11.05,10]docosa-7,11-diene-20-carboxamide (CID 90087964) is (1S,2R,5R,10S,14S,20S)-8-cyano-7,14-dihydroxy-1,2,6,6,10,17,17,20-octamethyl-13-oxotetracyclo[12.8.0.02,11.05,10]docosa-7,11-diene-20-carboxamide.
What is the SMILES notation for (1S,2R,5R,10S,14S,20S)-8-cyano-7,14-dihydroxy-1,2,6,6,10,17,17,20-octamethyl-13-oxotetracyclo[12.8.0.02,11.05,10]docosa-7,11-diene-20-carboxamide?
The canonical SMILES for (1S,2R,5R,10S,14S,20S)-8-cyano-7,14-dihydroxy-1,2,6,6,10,17,17,20-octamethyl-13-oxotetracyclo[12.8.0.02,11.05,10]docosa-7,11-diene-20-carboxamide is CC1(C)CC[C@](C)(C(N)=O)CC[C@]2(C)[C@@](O)(CC1)C(=O)C=C1[C@@]3(C)CC(C#N)=C(O)C(C)(C)[C@@H]3CC[C@]12C.
What is the InChIKey of (1S,2R,5R,10S,14S,20S)-8-cyano-7,14-dihydroxy-1,2,6,6,10,17,17,20-octamethyl-13-oxotetracyclo[12.8.0.02,11.05,10]docosa-7,11-diene-20-carboxamide?
The InChIKey is USJNGNVPZWVNMH-NPHWQWILSA-N. The full InChI is InChI=1S/C32H48N2O4/c1-26(2)11-13-28(5,25(34)37)14-15-31(8)30(7)10-9-21-27(3,4)24(36)20(19-33)18-29(21,6)22(30)17-23(35)32(31,38)16-12-26/h17,21,36,38H,9-16,18H2,1-8H3,(H2,34,37)/t21-,28-,29-,30+,31-,32+/m0/s1.
What are the key properties of (1S,2R,5R,10S,14S,20S)-8-cyano-7,14-dihydroxy-1,2,6,6,10,17,17,20-octamethyl-13-oxotetracyclo[12.8.0.02,11.05,10]docosa-7,11-diene-20-carboxamide?
(1S,2R,5R,10S,14S,20S)-8-cyano-7,14-dihydroxy-1,2,6,6,10,17,17,20-octamethyl-13-oxotetracyclo[12.8.0.02,11.05,10]docosa-7,11-diene-20-carboxamide has a molecular weight of 524.75 g/mol, XLogP of 6.29, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,10S,14S,20S)-8-cyano-7,14-dihydroxy-1,2,6,6,10,17,17,20-octamethyl-13-oxotetracyclo[12.8.0.02,11.05,10]docosa-7,11-diene-20-carboxamide is sourced from PubChem (CID 90087964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).