(7S,10aR,12aS)-8-tert-butyl-3,3,7,10a,12a-pentamethyl-7-propyl-1,2,4,4a,6,6a,8,9,10,10b,11,12-dodecahydrochrysene;ethene

C32H56 — CID 143136521

IUPAC(7S,10aR,12aS)-8-tert-butyl-3,3,7,10a,12a-pentamethyl-7-propyl-1,2,4,4a,6,6a,8,9,10,10b,11,12-dodecahydrochrysene;ethene
SMILESC=C.CCC[C@@]1(C)C(C(C)(C)C)CC[C@@]2(C)C3CC[C@@]4(C)CCC(C)(C)CC4C3=CCC21
InChIInChI=1S/C30H52.C2H4/c1-10-15-30(9)24(26(2,3)4)14-17-29(8)22-13-16-28(7)19-18-27(5,6)20-23(28)21(22)11-12-25(29)30;1-2/h11,22-25H,10,12-20H2,1-9H3;1-2H2/t22?,23?,24?,25?,28-,29-,30-;/m0./s1
InChIKeyDMCTXBOSKTXYBQ-CZUWDGKZSA-N
MW440.80 g/mol
LogP10.25
Rot. Bonds2

About (7S,10aR,12aS)-8-tert-butyl-3,3,7,10a,12a-pentamethyl-7-propyl-1,2,4,4a,6,6a,8,9,10,10b,11,12-dodecahydrochrysene;ethene

(7S,10aR,12aS)-8-tert-butyl-3,3,7,10a,12a-pentamethyl-7-propyl-1,2,4,4a,6,6a,8,9,10,10b,11,12-dodecahydrochrysene;ethene (PubChem CID 143136521) has the molecular formula C32H56 and a molecular weight of 440.80 g/mol. Its IUPAC name is (7S,10aR,12aS)-8-tert-butyl-3,3,7,10a,12a-pentamethyl-7-propyl-1,2,4,4a,6,6a,8,9,10,10b,11,12-dodecahydrochrysene;ethene.

Molecular Properties

Compound Name(7S,10aR,12aS)-8-tert-butyl-3,3,7,10a,12a-pentamethyl-7-propyl-1,2,4,4a,6,6a,8,9,10,10b,11,12-dodecahydrochrysene;ethene
PubChem CID143136521
Molecular FormulaC32H56
Molecular Weight440.80 g/mol
Exact Mass440.44
IUPAC Name(7S,10aR,12aS)-8-tert-butyl-3,3,7,10a,12a-pentamethyl-7-propyl-1,2,4,4a,6,6a,8,9,10,10b,11,12-dodecahydrochrysene;ethene
SMILESC=C.CCC[C@@]1(C)C(C(C)(C)C)CC[C@@]2(C)C3CC[C@@]4(C)CCC(C)(C)CC4C3=CCC21
InChIInChI=1S/C30H52.C2H4/c1-10-15-30(9)24(26(2,3)4)14-17-29(8)22-13-16-28(7)19-18-27(5,6)20-23(28)21(22)11-12-25(29)30;1-2/h11,22-25H,10,12-20H2,1-9H3;1-2H2/t22?,23?,24?,25?,28-,29-,30-;/m0./s1
InChIKeyDMCTXBOSKTXYBQ-CZUWDGKZSA-N
XLogP10.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.80
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (7S,10aR,12aS)-8-tert-butyl-3,3,7,10a,12a-pentamethyl-7-propyl-1,2,4,4a,6,6a,8,9,10,10b,11,12-dodecahydrochrysene;ethene?
The IUPAC name of (7S,10aR,12aS)-8-tert-butyl-3,3,7,10a,12a-pentamethyl-7-propyl-1,2,4,4a,6,6a,8,9,10,10b,11,12-dodecahydrochrysene;ethene (CID 143136521) is (7S,10aR,12aS)-8-tert-butyl-3,3,7,10a,12a-pentamethyl-7-propyl-1,2,4,4a,6,6a,8,9,10,10b,11,12-dodecahydrochrysene;ethene.
What is the SMILES notation for (7S,10aR,12aS)-8-tert-butyl-3,3,7,10a,12a-pentamethyl-7-propyl-1,2,4,4a,6,6a,8,9,10,10b,11,12-dodecahydrochrysene;ethene?
The canonical SMILES for (7S,10aR,12aS)-8-tert-butyl-3,3,7,10a,12a-pentamethyl-7-propyl-1,2,4,4a,6,6a,8,9,10,10b,11,12-dodecahydrochrysene;ethene is C=C.CCC[C@@]1(C)C(C(C)(C)C)CC[C@@]2(C)C3CC[C@@]4(C)CCC(C)(C)CC4C3=CCC21.
What is the InChIKey of (7S,10aR,12aS)-8-tert-butyl-3,3,7,10a,12a-pentamethyl-7-propyl-1,2,4,4a,6,6a,8,9,10,10b,11,12-dodecahydrochrysene;ethene?
The InChIKey is DMCTXBOSKTXYBQ-CZUWDGKZSA-N. The full InChI is InChI=1S/C30H52.C2H4/c1-10-15-30(9)24(26(2,3)4)14-17-29(8)22-13-16-28(7)19-18-27(5,6)20-23(28)21(22)11-12-25(29)30;1-2/h11,22-25H,10,12-20H2,1-9H3;1-2H2/t22?,23?,24?,25?,28-,29-,30-;/m0./s1.
What are the key properties of (7S,10aR,12aS)-8-tert-butyl-3,3,7,10a,12a-pentamethyl-7-propyl-1,2,4,4a,6,6a,8,9,10,10b,11,12-dodecahydrochrysene;ethene?
(7S,10aR,12aS)-8-tert-butyl-3,3,7,10a,12a-pentamethyl-7-propyl-1,2,4,4a,6,6a,8,9,10,10b,11,12-dodecahydrochrysene;ethene has a molecular weight of 440.80 g/mol, XLogP of 10.25, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10aR,12aS)-8-tert-butyl-3,3,7,10a,12a-pentamethyl-7-propyl-1,2,4,4a,6,6a,8,9,10,10b,11,12-dodecahydrochrysene;ethene is sourced from PubChem (CID 143136521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).