(4aS,11S,11aR,12S,12aS)-2,4a,5,7,11,11a,12a-heptamethyl-4,6-dimethylidene-12-(2-methylidenebutyl)-10-propan-2-yl-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene

C38H52 — CID 162232111

IUPAC(4aS,11S,11aR,12S,12aS)-2,4a,5,7,11,11a,12a-heptamethyl-4,6-dimethylidene-12-(2-methylidenebutyl)-10-propan-2-yl-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene
SMILESC=C(CC)C[C@@H]1[C@]2(C)C(=C(C)[C@@]3(C)C(=C)C(C(=C)C)=C(C)C[C@@]13C)C(=C)c1c(C)ccc(C(C)C)c1[C@H]2C
InChIInChI=1S/C38H52/c1-16-23(6)19-31-36(13)20-25(8)32(22(4)5)28(11)38(36,15)29(12)35-26(9)33-24(7)17-18-30(21(2)3)34(33)27(10)37(31,35)14/h17-18,21,27,31H,4,6,9,11,16,19-20H2,1-3,5,7-8,10,12-15H3/t27-,31+,36+,37-,38-/m1/s1
InChIKeyZVOKCYVIUVEYJH-FFXDXGKKSA-N
MW508.83 g/mol
LogP11.42
Rot. Bonds5

About (4aS,11S,11aR,12S,12aS)-2,4a,5,7,11,11a,12a-heptamethyl-4,6-dimethylidene-12-(2-methylidenebutyl)-10-propan-2-yl-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene

(4aS,11S,11aR,12S,12aS)-2,4a,5,7,11,11a,12a-heptamethyl-4,6-dimethylidene-12-(2-methylidenebutyl)-10-propan-2-yl-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene (PubChem CID 162232111) has the molecular formula C38H52 and a molecular weight of 508.83 g/mol. Its IUPAC name is (4aS,11S,11aR,12S,12aS)-2,4a,5,7,11,11a,12a-heptamethyl-4,6-dimethylidene-12-(2-methylidenebutyl)-10-propan-2-yl-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene.

Molecular Properties

Compound Name(4aS,11S,11aR,12S,12aS)-2,4a,5,7,11,11a,12a-heptamethyl-4,6-dimethylidene-12-(2-methylidenebutyl)-10-propan-2-yl-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene
PubChem CID162232111
Molecular FormulaC38H52
Molecular Weight508.83 g/mol
Exact Mass508.41
IUPAC Name(4aS,11S,11aR,12S,12aS)-2,4a,5,7,11,11a,12a-heptamethyl-4,6-dimethylidene-12-(2-methylidenebutyl)-10-propan-2-yl-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene
SMILESC=C(CC)C[C@@H]1[C@]2(C)C(=C(C)[C@@]3(C)C(=C)C(C(=C)C)=C(C)C[C@@]13C)C(=C)c1c(C)ccc(C(C)C)c1[C@H]2C
InChIInChI=1S/C38H52/c1-16-23(6)19-31-36(13)20-25(8)32(22(4)5)28(11)38(36,15)29(12)35-26(9)33-24(7)17-18-30(21(2)3)34(33)27(10)37(31,35)14/h17-18,21,27,31H,4,6,9,11,16,19-20H2,1-3,5,7-8,10,12-15H3/t27-,31+,36+,37-,38-/m1/s1
InChIKeyZVOKCYVIUVEYJH-FFXDXGKKSA-N
XLogP11.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.83
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (4aS,11S,11aR,12S,12aS)-2,4a,5,7,11,11a,12a-heptamethyl-4,6-dimethylidene-12-(2-methylidenebutyl)-10-propan-2-yl-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,11S,11aR,12S,12aS)-2,4a,5,7,11,11a,12a-heptamethyl-4,6-dimethylidene-12-(2-methylidenebutyl)-10-propan-2-yl-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene?
The IUPAC name of (4aS,11S,11aR,12S,12aS)-2,4a,5,7,11,11a,12a-heptamethyl-4,6-dimethylidene-12-(2-methylidenebutyl)-10-propan-2-yl-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene (CID 162232111) is (4aS,11S,11aR,12S,12aS)-2,4a,5,7,11,11a,12a-heptamethyl-4,6-dimethylidene-12-(2-methylidenebutyl)-10-propan-2-yl-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene.
What is the SMILES notation for (4aS,11S,11aR,12S,12aS)-2,4a,5,7,11,11a,12a-heptamethyl-4,6-dimethylidene-12-(2-methylidenebutyl)-10-propan-2-yl-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene?
The canonical SMILES for (4aS,11S,11aR,12S,12aS)-2,4a,5,7,11,11a,12a-heptamethyl-4,6-dimethylidene-12-(2-methylidenebutyl)-10-propan-2-yl-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene is C=C(CC)C[C@@H]1[C@]2(C)C(=C(C)[C@@]3(C)C(=C)C(C(=C)C)=C(C)C[C@@]13C)C(=C)c1c(C)ccc(C(C)C)c1[C@H]2C.
What is the InChIKey of (4aS,11S,11aR,12S,12aS)-2,4a,5,7,11,11a,12a-heptamethyl-4,6-dimethylidene-12-(2-methylidenebutyl)-10-propan-2-yl-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene?
The InChIKey is ZVOKCYVIUVEYJH-FFXDXGKKSA-N. The full InChI is InChI=1S/C38H52/c1-16-23(6)19-31-36(13)20-25(8)32(22(4)5)28(11)38(36,15)29(12)35-26(9)33-24(7)17-18-30(21(2)3)34(33)27(10)37(31,35)14/h17-18,21,27,31H,4,6,9,11,16,19-20H2,1-3,5,7-8,10,12-15H3/t27-,31+,36+,37-,38-/m1/s1.
What are the key properties of (4aS,11S,11aR,12S,12aS)-2,4a,5,7,11,11a,12a-heptamethyl-4,6-dimethylidene-12-(2-methylidenebutyl)-10-propan-2-yl-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene?
(4aS,11S,11aR,12S,12aS)-2,4a,5,7,11,11a,12a-heptamethyl-4,6-dimethylidene-12-(2-methylidenebutyl)-10-propan-2-yl-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene has a molecular weight of 508.83 g/mol, XLogP of 11.42, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,11S,11aR,12S,12aS)-2,4a,5,7,11,11a,12a-heptamethyl-4,6-dimethylidene-12-(2-methylidenebutyl)-10-propan-2-yl-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene is sourced from PubChem (CID 162232111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).