(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

C31H49NO4 — CID 118963577

IUPAC(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
SMILESC[C@@H]1C(O)=C(C#N)C[C@]2(C)C3=C[C@@H](O)[C@]4(O)CCC(C)(C)CC[C@](C)(CO)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C31H49NO4/c1-20-22-8-9-29(6)23(28(22,5)17-21(18-32)25(20)35)16-24(34)31(36)15-11-26(2,3)10-12-27(4,19-33)13-14-30(29,31)7/h16,20,22,24,33-36H,8-15,17,19H2,1-7H3/t20-,22-,24+,27-,28-,29+,30-,31+/m0/s1
InChIKeyGUJVEVMCQZSASG-DYPHLYEZSA-N
MW499.74 g/mol
LogP6.20
Rot. Bonds1

About (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

(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 (PubChem CID 118963577) has the molecular formula C31H49NO4 and a molecular weight of 499.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118963577
Molecular FormulaC31H49NO4
Molecular Weight499.74 g/mol
Exact Mass499.37
IUPAC Name(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
SMILESC[C@@H]1C(O)=C(C#N)C[C@]2(C)C3=C[C@@H](O)[C@]4(O)CCC(C)(C)CC[C@](C)(CO)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C31H49NO4/c1-20-22-8-9-29(6)23(28(22,5)17-21(18-32)25(20)35)16-24(34)31(36)15-11-26(2,3)10-12-27(4,19-33)13-14-30(29,31)7/h16,20,22,24,33-36H,8-15,17,19H2,1-7H3/t20-,22-,24+,27-,28-,29+,30-,31+/m0/s1
InChIKeyGUJVEVMCQZSASG-DYPHLYEZSA-N
XLogP6.20
TPSA104.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.74
LogP ≤ 56.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 118963577) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1C(O)=C(C#N)C[C@]2(C)C3=C[C@@H](O)[C@]4(O)CCC(C)(C)CC[C@](C)(CO)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is GUJVEVMCQZSASG-DYPHLYEZSA-N. The full InChI is InChI=1S/C31H49NO4/c1-20-22-8-9-29(6)23(28(22,5)17-21(18-32)25(20)35)16-24(34)31(36)15-11-26(2,3)10-12-27(4,19-33)13-14-30(29,31)7/h16,20,22,24,33-36H,8-15,17,19H2,1-7H3/t20-,22-,24+,27-,28-,29+,30-,31+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 499.74 g/mol, XLogP of 6.20, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118963577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).