(3E,6R,14R,15R,18S)-N'-acetyl-8-cyano-6,10,10,14,15,21,21-heptamethyl-3-(oxiran-2-ylidene)-9-oxopentacyclo[16.4.1.02,15.05,14.06,11]tricos-7-ene-18-carbohydrazide

C36H51N3O4 — CID 163583627

IUPAC(3E,6R,14R,15R,18S)-N'-acetyl-8-cyano-6,10,10,14,15,21,21-heptamethyl-3-(oxiran-2-ylidene)-9-oxopentacyclo[16.4.1.02,15.05,14.06,11]tricos-7-ene-18-carbohydrazide
SMILESCC(=O)NNC(=O)[C@]12CCC(C)(C)CC(C1)C1/C(=C3\CO3)CC3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C36H51N3O4/c1-21(40)38-39-30(42)36-13-11-31(2,3)16-22(18-36)28-24(25-20-43-25)15-27-33(6)17-23(19-37)29(41)32(4,5)26(33)9-10-34(27,7)35(28,8)12-14-36/h17,22,26-28H,9-16,18,20H2,1-8H3,(H,38,40)(H,39,42)/b25-24+/t22?,26?,27?,28?,33-,34+,35+,36-/m0/s1
InChIKeyGJQHRZWDUMZXLH-GYIMPLKFSA-N
MW589.82 g/mol
LogP6.56
Rot. Bonds1

About (3E,6R,14R,15R,18S)-N'-acetyl-8-cyano-6,10,10,14,15,21,21-heptamethyl-3-(oxiran-2-ylidene)-9-oxopentacyclo[16.4.1.02,15.05,14.06,11]tricos-7-ene-18-carbohydrazide

(3E,6R,14R,15R,18S)-N'-acetyl-8-cyano-6,10,10,14,15,21,21-heptamethyl-3-(oxiran-2-ylidene)-9-oxopentacyclo[16.4.1.02,15.05,14.06,11]tricos-7-ene-18-carbohydrazide (PubChem CID 163583627) has the molecular formula C36H51N3O4 and a molecular weight of 589.82 g/mol. Its IUPAC name is (3E,6R,14R,15R,18S)-N'-acetyl-8-cyano-6,10,10,14,15,21,21-heptamethyl-3-(oxiran-2-ylidene)-9-oxopentacyclo[16.4.1.02,15.05,14.06,11]tricos-7-ene-18-carbohydrazide.

Molecular Properties

Compound Name(3E,6R,14R,15R,18S)-N'-acetyl-8-cyano-6,10,10,14,15,21,21-heptamethyl-3-(oxiran-2-ylidene)-9-oxopentacyclo[16.4.1.02,15.05,14.06,11]tricos-7-ene-18-carbohydrazide
PubChem CID163583627
Molecular FormulaC36H51N3O4
Molecular Weight589.82 g/mol
Exact Mass589.39
IUPAC Name(3E,6R,14R,15R,18S)-N'-acetyl-8-cyano-6,10,10,14,15,21,21-heptamethyl-3-(oxiran-2-ylidene)-9-oxopentacyclo[16.4.1.02,15.05,14.06,11]tricos-7-ene-18-carbohydrazide
SMILESCC(=O)NNC(=O)[C@]12CCC(C)(C)CC(C1)C1/C(=C3\CO3)CC3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C36H51N3O4/c1-21(40)38-39-30(42)36-13-11-31(2,3)16-22(18-36)28-24(25-20-43-25)15-27-33(6)17-23(19-37)29(41)32(4,5)26(33)9-10-34(27,7)35(28,8)12-14-36/h17,22,26-28H,9-16,18,20H2,1-8H3,(H,38,40)(H,39,42)/b25-24+/t22?,26?,27?,28?,33-,34+,35+,36-/m0/s1
InChIKeyGJQHRZWDUMZXLH-GYIMPLKFSA-N
XLogP6.56
TPSA111.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.82
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3E,6R,14R,15R,18S)-N'-acetyl-8-cyano-6,10,10,14,15,21,21-heptamethyl-3-(oxiran-2-ylidene)-9-oxopentacyclo[16.4.1.02,15.05,14.06,11]tricos-7-ene-18-carbohydrazide with MolForge

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Related Compounds

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CID 67048047
2-[(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicen-4a-yl]acetic acid
CID 67433721
methyl 2-[(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicen-4a-yl]acetate
CID 67434280
(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(oxiran-2-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 87290226
(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carbonyl azide
CID 173482866
8a-(cyanomethylamino)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 72530185
(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(cyanomethylamino)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 87290438
(6aR,6bR,8aR,14aR,14bR)-8a-ethenyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 89429211
(4aR,6bR,8aS,14aR)-8a-(1-hydroxypropyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 70964050
(4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-8a-(2-cyanoethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 163447301
(4aR,6aR,6bR,8aS,12aR,14aR,14bR)-8a-(2-chloro-1-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 170092390
methyl (1R,2S,5S,15R,16R,21R)-18-cyano-1,2,8,8,16,20,20-heptamethyl-13,19-dioxo-12-azapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate
CID 46184213

Frequently Asked Questions

What is the IUPAC name of (3E,6R,14R,15R,18S)-N'-acetyl-8-cyano-6,10,10,14,15,21,21-heptamethyl-3-(oxiran-2-ylidene)-9-oxopentacyclo[16.4.1.02,15.05,14.06,11]tricos-7-ene-18-carbohydrazide?
The IUPAC name of (3E,6R,14R,15R,18S)-N'-acetyl-8-cyano-6,10,10,14,15,21,21-heptamethyl-3-(oxiran-2-ylidene)-9-oxopentacyclo[16.4.1.02,15.05,14.06,11]tricos-7-ene-18-carbohydrazide (CID 163583627) is (3E,6R,14R,15R,18S)-N'-acetyl-8-cyano-6,10,10,14,15,21,21-heptamethyl-3-(oxiran-2-ylidene)-9-oxopentacyclo[16.4.1.02,15.05,14.06,11]tricos-7-ene-18-carbohydrazide.
What is the SMILES notation for (3E,6R,14R,15R,18S)-N'-acetyl-8-cyano-6,10,10,14,15,21,21-heptamethyl-3-(oxiran-2-ylidene)-9-oxopentacyclo[16.4.1.02,15.05,14.06,11]tricos-7-ene-18-carbohydrazide?
The canonical SMILES for (3E,6R,14R,15R,18S)-N'-acetyl-8-cyano-6,10,10,14,15,21,21-heptamethyl-3-(oxiran-2-ylidene)-9-oxopentacyclo[16.4.1.02,15.05,14.06,11]tricos-7-ene-18-carbohydrazide is CC(=O)NNC(=O)[C@]12CCC(C)(C)CC(C1)C1/C(=C3\CO3)CC3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of (3E,6R,14R,15R,18S)-N'-acetyl-8-cyano-6,10,10,14,15,21,21-heptamethyl-3-(oxiran-2-ylidene)-9-oxopentacyclo[16.4.1.02,15.05,14.06,11]tricos-7-ene-18-carbohydrazide?
The InChIKey is GJQHRZWDUMZXLH-GYIMPLKFSA-N. The full InChI is InChI=1S/C36H51N3O4/c1-21(40)38-39-30(42)36-13-11-31(2,3)16-22(18-36)28-24(25-20-43-25)15-27-33(6)17-23(19-37)29(41)32(4,5)26(33)9-10-34(27,7)35(28,8)12-14-36/h17,22,26-28H,9-16,18,20H2,1-8H3,(H,38,40)(H,39,42)/b25-24+/t22?,26?,27?,28?,33-,34+,35+,36-/m0/s1.
What are the key properties of (3E,6R,14R,15R,18S)-N'-acetyl-8-cyano-6,10,10,14,15,21,21-heptamethyl-3-(oxiran-2-ylidene)-9-oxopentacyclo[16.4.1.02,15.05,14.06,11]tricos-7-ene-18-carbohydrazide?
(3E,6R,14R,15R,18S)-N'-acetyl-8-cyano-6,10,10,14,15,21,21-heptamethyl-3-(oxiran-2-ylidene)-9-oxopentacyclo[16.4.1.02,15.05,14.06,11]tricos-7-ene-18-carbohydrazide has a molecular weight of 589.82 g/mol, XLogP of 6.56, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6R,14R,15R,18S)-N'-acetyl-8-cyano-6,10,10,14,15,21,21-heptamethyl-3-(oxiran-2-ylidene)-9-oxopentacyclo[16.4.1.02,15.05,14.06,11]tricos-7-ene-18-carbohydrazide is sourced from PubChem (CID 163583627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).