17-(5,6-dimethylheptan-2-yl)-5,12-dimethyl-1,2,3,4,6,7,10,15,16,17-decahydrocyclopenta[a]phenanthrene

C28H44 — CID 163063340

IUPAC17-(5,6-dimethylheptan-2-yl)-5,12-dimethyl-1,2,3,4,6,7,10,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESCc1cc2c(c3c1C(C(C)CCC(C)C(C)C)CC3)CCC1(C)CCCCC21
InChIInChI=1S/C28H44/c1-18(2)19(3)10-11-20(4)22-12-13-24-23-14-16-28(6)15-8-7-9-26(28)25(23)17-21(5)27(22)24/h17-20,22,26H,7-16H2,1-6H3
InChIKeyRZLBBMDTYXMEEP-UHFFFAOYSA-N
MW380.66 g/mol
LogP8.34
Rot. Bonds5

About 17-(5,6-dimethylheptan-2-yl)-5,12-dimethyl-1,2,3,4,6,7,10,15,16,17-decahydrocyclopenta[a]phenanthrene

17-(5,6-dimethylheptan-2-yl)-5,12-dimethyl-1,2,3,4,6,7,10,15,16,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 163063340) has the molecular formula C28H44 and a molecular weight of 380.66 g/mol. Its IUPAC name is 17-(5,6-dimethylheptan-2-yl)-5,12-dimethyl-1,2,3,4,6,7,10,15,16,17-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name17-(5,6-dimethylheptan-2-yl)-5,12-dimethyl-1,2,3,4,6,7,10,15,16,17-decahydrocyclopenta[a]phenanthrene
PubChem CID163063340
Molecular FormulaC28H44
Molecular Weight380.66 g/mol
Exact Mass380.34
IUPAC Name17-(5,6-dimethylheptan-2-yl)-5,12-dimethyl-1,2,3,4,6,7,10,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESCc1cc2c(c3c1C(C(C)CCC(C)C(C)C)CC3)CCC1(C)CCCCC21
InChIInChI=1S/C28H44/c1-18(2)19(3)10-11-20(4)22-12-13-24-23-14-16-28(6)15-8-7-9-26(28)25(23)17-21(5)27(22)24/h17-20,22,26H,7-16H2,1-6H3
InChIKeyRZLBBMDTYXMEEP-UHFFFAOYSA-N
XLogP8.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.66
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 17-(5,6-dimethylheptan-2-yl)-5,12-dimethyl-1,2,3,4,6,7,10,15,16,17-decahydrocyclopenta[a]phenanthrene?
The IUPAC name of 17-(5,6-dimethylheptan-2-yl)-5,12-dimethyl-1,2,3,4,6,7,10,15,16,17-decahydrocyclopenta[a]phenanthrene (CID 163063340) is 17-(5,6-dimethylheptan-2-yl)-5,12-dimethyl-1,2,3,4,6,7,10,15,16,17-decahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for 17-(5,6-dimethylheptan-2-yl)-5,12-dimethyl-1,2,3,4,6,7,10,15,16,17-decahydrocyclopenta[a]phenanthrene?
The canonical SMILES for 17-(5,6-dimethylheptan-2-yl)-5,12-dimethyl-1,2,3,4,6,7,10,15,16,17-decahydrocyclopenta[a]phenanthrene is Cc1cc2c(c3c1C(C(C)CCC(C)C(C)C)CC3)CCC1(C)CCCCC21.
What is the InChIKey of 17-(5,6-dimethylheptan-2-yl)-5,12-dimethyl-1,2,3,4,6,7,10,15,16,17-decahydrocyclopenta[a]phenanthrene?
The InChIKey is RZLBBMDTYXMEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44/c1-18(2)19(3)10-11-20(4)22-12-13-24-23-14-16-28(6)15-8-7-9-26(28)25(23)17-21(5)27(22)24/h17-20,22,26H,7-16H2,1-6H3.
What are the key properties of 17-(5,6-dimethylheptan-2-yl)-5,12-dimethyl-1,2,3,4,6,7,10,15,16,17-decahydrocyclopenta[a]phenanthrene?
17-(5,6-dimethylheptan-2-yl)-5,12-dimethyl-1,2,3,4,6,7,10,15,16,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 380.66 g/mol, XLogP of 8.34, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(5,6-dimethylheptan-2-yl)-5,12-dimethyl-1,2,3,4,6,7,10,15,16,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 163063340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).