(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

C33H43NO3 — CID 126513997

IUPAC(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
SMILESCC1(C)CC[C@@]23CC[C@@]4(C)[C@]5(C)CC[C@H]6C(C)(C)C(=O)[C@]7(C#N)C[C@@H]7[C@]6(C)C5=CC(=O)[C@]4(CC2=O)C3C1
InChIInChI=1S/C33H43NO3/c1-26(2)10-12-31-13-11-29(6)28(5)9-8-19-27(3,4)25(37)32(18-34)16-21(32)30(19,7)20(28)14-23(35)33(29,17-24(31)36)22(31)15-26/h14,19,21-22H,8-13,15-17H2,1-7H3/t19-,21+,22?,28+,29-,30-,31-,32-,33-/m0/s1
InChIKeyVYIXGNOPSLHCEW-BKZXHGMNSA-N
MW501.71 g/mol
LogP6.63
Rot. Bonds

About (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

(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 (PubChem CID 126513997) has the molecular formula C33H43NO3 and a molecular weight of 501.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126513997
Molecular FormulaC33H43NO3
Molecular Weight501.71 g/mol
Exact Mass501.32
IUPAC Name(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
SMILESCC1(C)CC[C@@]23CC[C@@]4(C)[C@]5(C)CC[C@H]6C(C)(C)C(=O)[C@]7(C#N)C[C@@H]7[C@]6(C)C5=CC(=O)[C@]4(CC2=O)C3C1
InChIInChI=1S/C33H43NO3/c1-26(2)10-12-31-13-11-29(6)28(5)9-8-19-27(3,4)25(37)32(18-34)16-21(32)30(19,7)20(28)14-23(35)33(29,17-24(31)36)22(31)15-26/h14,19,21-22H,8-13,15-17H2,1-7H3/t19-,21+,22?,28+,29-,30-,31-,32-,33-/m0/s1
InChIKeyVYIXGNOPSLHCEW-BKZXHGMNSA-N
XLogP6.63
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.71
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

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
(1S,5S,6R,8R,11R,14R,15S,18S,23R)-8-isocyano-5,10,10,14,15,21,21-heptamethyl-7,24-dioxaheptacyclo[16.5.2.01,15.04,14.05,11.06,8.018,23]pentacos-3-ene-2,9,25-trione
CID 123665879
(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
(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,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
(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
[(1S,5S,12S,13R,16R,17S,20S,25R)-5,12,16,17,23,23-hexamethyl-2,27-dioxo-10,26-dioxa-9-azaheptacyclo[18.5.2.01,17.04,16.05,13.07,11.020,25]heptacosa-3,7(11),8-trien-12-yl] formate
CID 126732963
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
[(1S,6S,11R,14R,15S,18S,23R)-8-cyano-6,10,10,14,15,21,21-heptamethyl-9-oxo-2-azahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosa-2,4,7-trien-18-yl]methylphosphonic acid
CID 146506163
(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
(4aR,6aR,6aS,6bS,8aS,13R,14bS)-6a,13-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,12,12a,13-dodecahydropicen-3-one
CID 90087968

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 126513997) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)CC[C@@]23CC[C@@]4(C)[C@]5(C)CC[C@H]6C(C)(C)C(=O)[C@]7(C#N)C[C@@H]7[C@]6(C)C5=CC(=O)[C@]4(CC2=O)C3C1.
What is the InChIKey of (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?
The InChIKey is VYIXGNOPSLHCEW-BKZXHGMNSA-N. The full InChI is InChI=1S/C33H43NO3/c1-26(2)10-12-31-13-11-29(6)28(5)9-8-19-27(3,4)25(37)32(18-34)16-21(32)30(19,7)20(28)14-23(35)33(29,17-24(31)36)22(31)15-26/h14,19,21-22H,8-13,15-17H2,1-7H3/t19-,21+,22?,28+,29-,30-,31-,32-,33-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 501.71 g/mol, XLogP of 6.63, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126513997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).