(1S,4S,5R,8R,13S,17S,18R,19S,20R)-4,5,9,9,13,19,20-heptamethyl-10,16,23-trioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-11-carbonitrile

C31H39NO4 — CID 86302454

IUPAC(1S,4S,5R,8R,13S,17S,18R,19S,20R)-4,5,9,9,13,19,20-heptamethyl-10,16,23-trioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-11-carbonitrile
SMILESC[C@H]1[C@H](C)CC[C@@]23CC[C@@]4(C)[C@]5(C)CC[C@H]6C(C)(C)C(=O)C(C#N)=C[C@]6(C)C5=CC(=O)[C@]4(OC2=O)[C@H]13
InChIInChI=1S/C31H39NO4/c1-17-8-11-30-13-12-29(7)28(6)10-9-20-26(3,4)24(34)19(16-32)15-27(20,5)21(28)14-22(33)31(29,36-25(30)35)23(30)18(17)2/h14-15,17-18,20,23H,8-13H2,1-7H3/t17-,18+,20+,23-,27+,28-,29+,30+,31+/m1/s1
InChIKeyYZNCTNKIUOZJOX-YLDAVFAZSA-N
MW489.66 g/mol
LogP5.74
Rot. Bonds

About (1S,4S,5R,8R,13S,17S,18R,19S,20R)-4,5,9,9,13,19,20-heptamethyl-10,16,23-trioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-11-carbonitrile

(1S,4S,5R,8R,13S,17S,18R,19S,20R)-4,5,9,9,13,19,20-heptamethyl-10,16,23-trioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-11-carbonitrile (PubChem CID 86302454) has the molecular formula C31H39NO4 and a molecular weight of 489.66 g/mol. Its IUPAC name is (1S,4S,5R,8R,13S,17S,18R,19S,20R)-4,5,9,9,13,19,20-heptamethyl-10,16,23-trioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-11-carbonitrile.

Molecular Properties

Compound Name(1S,4S,5R,8R,13S,17S,18R,19S,20R)-4,5,9,9,13,19,20-heptamethyl-10,16,23-trioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-11-carbonitrile
PubChem CID86302454
Molecular FormulaC31H39NO4
Molecular Weight489.66 g/mol
Exact Mass489.29
IUPAC Name(1S,4S,5R,8R,13S,17S,18R,19S,20R)-4,5,9,9,13,19,20-heptamethyl-10,16,23-trioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-11-carbonitrile
SMILESC[C@H]1[C@H](C)CC[C@@]23CC[C@@]4(C)[C@]5(C)CC[C@H]6C(C)(C)C(=O)C(C#N)=C[C@]6(C)C5=CC(=O)[C@]4(OC2=O)[C@H]13
InChIInChI=1S/C31H39NO4/c1-17-8-11-30-13-12-29(7)28(6)10-9-20-26(3,4)24(34)19(16-32)15-27(20,5)21(28)14-22(33)31(29,36-25(30)35)23(30)18(17)2/h14-15,17-18,20,23H,8-13H2,1-7H3/t17-,18+,20+,23-,27+,28-,29+,30+,31+/m1/s1
InChIKeyYZNCTNKIUOZJOX-YLDAVFAZSA-N
XLogP5.74
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,4S,5R,8R,13S,17S,18R,19S,20R)-4,5,9,9,13,19,20-heptamethyl-10,16,23-trioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-11-carbonitrile with MolForge

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Related Compounds

(1S,4S,5R,8R,13R,14R,16S,17S,18R,19S,20R)-16-fluoro-4,5,9,9,13,19,20-heptamethyl-10,23-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile
CID 66556851
methyl 7-cyano-5,9,9,13,14,20,20,22-octamethyl-2,8-dioxo-21-oxapentacyclo[15.4.1.01,14.04,13.05,10]docosa-3,6-diene-17-carboxylate
CID 123345577
(1S,4S,5R,8R,9S,13S,17S,18R)-11-cyano-N,4,5,9,13,20,20-heptamethyl-10,16,23-trioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-9-carboxamide
CID 150629214
(1S,4S,5R,8R,13S,17S)-23-butyl-4,5,9,9,13,20,20-heptamethyl-10,16-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-11-carbonitrile
CID 73335697
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
(1R,2S,5R,10S,20S)-20-ethyl-1,2,6,6,10,17,17,20-octamethyl-7,13-dioxotetracyclo[12.8.0.02,11.05,10]docosa-8,11-diene-8-carbonitrile
CID 126683498
(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
lithium (6aR,6bS,8aS,14bS)-6a-hydroxy-8a-[(3-hydroxyazetidin-1-yl)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,7,8,9,10,12-octahydropicen-12a-ide-2-carbonitrile
CID 156798203
N-[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methanesulfonamide
CID 90000267
(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
CID 73387780
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-hydroxy-4,4,6a,6b,14b-pentamethyl-3,13-dioxospiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-11,1'-cyclopropane]-2-carbonitrile
CID 166950425
methyl N-[(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]sulfamate
CID 140635641

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8R,13S,17S,18R,19S,20R)-4,5,9,9,13,19,20-heptamethyl-10,16,23-trioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-11-carbonitrile?
The IUPAC name of (1S,4S,5R,8R,13S,17S,18R,19S,20R)-4,5,9,9,13,19,20-heptamethyl-10,16,23-trioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-11-carbonitrile (CID 86302454) is (1S,4S,5R,8R,13S,17S,18R,19S,20R)-4,5,9,9,13,19,20-heptamethyl-10,16,23-trioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-11-carbonitrile.
What is the SMILES notation for (1S,4S,5R,8R,13S,17S,18R,19S,20R)-4,5,9,9,13,19,20-heptamethyl-10,16,23-trioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-11-carbonitrile?
The canonical SMILES for (1S,4S,5R,8R,13S,17S,18R,19S,20R)-4,5,9,9,13,19,20-heptamethyl-10,16,23-trioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-11-carbonitrile is C[C@H]1[C@H](C)CC[C@@]23CC[C@@]4(C)[C@]5(C)CC[C@H]6C(C)(C)C(=O)C(C#N)=C[C@]6(C)C5=CC(=O)[C@]4(OC2=O)[C@H]13.
What is the InChIKey of (1S,4S,5R,8R,13S,17S,18R,19S,20R)-4,5,9,9,13,19,20-heptamethyl-10,16,23-trioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-11-carbonitrile?
The InChIKey is YZNCTNKIUOZJOX-YLDAVFAZSA-N. The full InChI is InChI=1S/C31H39NO4/c1-17-8-11-30-13-12-29(7)28(6)10-9-20-26(3,4)24(34)19(16-32)15-27(20,5)21(28)14-22(33)31(29,36-25(30)35)23(30)18(17)2/h14-15,17-18,20,23H,8-13H2,1-7H3/t17-,18+,20+,23-,27+,28-,29+,30+,31+/m1/s1.
What are the key properties of (1S,4S,5R,8R,13S,17S,18R,19S,20R)-4,5,9,9,13,19,20-heptamethyl-10,16,23-trioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-11-carbonitrile?
(1S,4S,5R,8R,13S,17S,18R,19S,20R)-4,5,9,9,13,19,20-heptamethyl-10,16,23-trioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-11-carbonitrile has a molecular weight of 489.66 g/mol, XLogP of 5.74, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,8R,13S,17S,18R,19S,20R)-4,5,9,9,13,19,20-heptamethyl-10,16,23-trioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-11-carbonitrile is sourced from PubChem (CID 86302454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).