(2S)-4-(1,2,4a,5,6,7,8,9,10,12a-decahydrochrysen-6-yl)-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-yl-1,2,3,4-tetrahydropyrimidine

C34H44N2 — CID 130349282

IUPAC(2S)-4-(1,2,4a,5,6,7,8,9,10,12a-decahydrochrysen-6-yl)-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-yl-1,2,3,4-tetrahydropyrimidine
SMILESC1=CC2C3=C(C=CC2CC1)C1=C(CCCC1)C(C1C=C(C2=CCCCC2)N[C@@H](C2CC=CCC2)N1)C3
InChIInChI=1S/C34H44N2/c1-3-12-24(13-4-1)32-22-33(36-34(35-32)25-14-5-2-6-15-25)31-21-30-26-16-8-7-11-23(26)19-20-29(30)27-17-9-10-18-28(27)31/h2,5,8,12,16,19-20,22-23,25-26,31,33-36H,1,3-4,6-7,9-11,13-15,17-18,21H2/t23?,25?,26?,31?,33?,34-/m1/s1
InChIKeyJCAOESFRWJSLSL-SWHVAHBMSA-N
MW480.74 g/mol
LogP7.95
Rot. Bonds3

About (2S)-4-(1,2,4a,5,6,7,8,9,10,12a-decahydrochrysen-6-yl)-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-yl-1,2,3,4-tetrahydropyrimidine

(2S)-4-(1,2,4a,5,6,7,8,9,10,12a-decahydrochrysen-6-yl)-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-yl-1,2,3,4-tetrahydropyrimidine (PubChem CID 130349282) has the molecular formula C34H44N2 and a molecular weight of 480.74 g/mol. Its IUPAC name is (2S)-4-(1,2,4a,5,6,7,8,9,10,12a-decahydrochrysen-6-yl)-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-yl-1,2,3,4-tetrahydropyrimidine.

Molecular Properties

Compound Name(2S)-4-(1,2,4a,5,6,7,8,9,10,12a-decahydrochrysen-6-yl)-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-yl-1,2,3,4-tetrahydropyrimidine
PubChem CID130349282
Molecular FormulaC34H44N2
Molecular Weight480.74 g/mol
Exact Mass480.35
IUPAC Name(2S)-4-(1,2,4a,5,6,7,8,9,10,12a-decahydrochrysen-6-yl)-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-yl-1,2,3,4-tetrahydropyrimidine
SMILESC1=CC2C3=C(C=CC2CC1)C1=C(CCCC1)C(C1C=C(C2=CCCCC2)N[C@@H](C2CC=CCC2)N1)C3
InChIInChI=1S/C34H44N2/c1-3-12-24(13-4-1)32-22-33(36-34(35-32)25-14-5-2-6-15-25)31-21-30-26-16-8-7-11-23(26)19-20-29(30)27-17-9-10-18-28(27)31/h2,5,8,12,16,19-20,22-23,25-26,31,33-36H,1,3-4,6-7,9-11,13-15,17-18,21H2/t23?,25?,26?,31?,33?,34-/m1/s1
InChIKeyJCAOESFRWJSLSL-SWHVAHBMSA-N
XLogP7.95
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.74
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(1,2,4a,5,6,7,8,9,10,12a-decahydrochrysen-6-yl)-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-yl-1,2,3,4-tetrahydropyrimidine?
The IUPAC name of (2S)-4-(1,2,4a,5,6,7,8,9,10,12a-decahydrochrysen-6-yl)-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-yl-1,2,3,4-tetrahydropyrimidine (CID 130349282) is (2S)-4-(1,2,4a,5,6,7,8,9,10,12a-decahydrochrysen-6-yl)-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-yl-1,2,3,4-tetrahydropyrimidine.
What is the SMILES notation for (2S)-4-(1,2,4a,5,6,7,8,9,10,12a-decahydrochrysen-6-yl)-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-yl-1,2,3,4-tetrahydropyrimidine?
The canonical SMILES for (2S)-4-(1,2,4a,5,6,7,8,9,10,12a-decahydrochrysen-6-yl)-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-yl-1,2,3,4-tetrahydropyrimidine is C1=CC2C3=C(C=CC2CC1)C1=C(CCCC1)C(C1C=C(C2=CCCCC2)N[C@@H](C2CC=CCC2)N1)C3.
What is the InChIKey of (2S)-4-(1,2,4a,5,6,7,8,9,10,12a-decahydrochrysen-6-yl)-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-yl-1,2,3,4-tetrahydropyrimidine?
The InChIKey is JCAOESFRWJSLSL-SWHVAHBMSA-N. The full InChI is InChI=1S/C34H44N2/c1-3-12-24(13-4-1)32-22-33(36-34(35-32)25-14-5-2-6-15-25)31-21-30-26-16-8-7-11-23(26)19-20-29(30)27-17-9-10-18-28(27)31/h2,5,8,12,16,19-20,22-23,25-26,31,33-36H,1,3-4,6-7,9-11,13-15,17-18,21H2/t23?,25?,26?,31?,33?,34-/m1/s1.
What are the key properties of (2S)-4-(1,2,4a,5,6,7,8,9,10,12a-decahydrochrysen-6-yl)-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-yl-1,2,3,4-tetrahydropyrimidine?
(2S)-4-(1,2,4a,5,6,7,8,9,10,12a-decahydrochrysen-6-yl)-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-yl-1,2,3,4-tetrahydropyrimidine has a molecular weight of 480.74 g/mol, XLogP of 7.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(1,2,4a,5,6,7,8,9,10,12a-decahydrochrysen-6-yl)-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-yl-1,2,3,4-tetrahydropyrimidine is sourced from PubChem (CID 130349282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).