C27 17A-Hopane (Tm)

C27H46 — CID 40819

IUPAC5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene
SMILESCC1(CCCC2(C1CCC3(C2CCC4C3(CCC5C4(CCC5)C)C)C)C)C
InChIInChI=1S/C27H46/c1-23(2)14-8-16-25(4)20(23)13-18-27(6)22(25)11-10-21-24(3)15-7-9-19(24)12-17-26(21,27)5/h19-22H,7-18H2,1-6H3
InChIKeyWPKYQECPNNWDJY-UHFFFAOYSA-N
MW370.70 g/mol
LogP10.40
Rot. Bonds

About C27 17A-Hopane (Tm)

C27 17A-Hopane (Tm) (PubChem CID 40819) has the molecular formula C27H46 and a molecular weight of 370.70 g/mol. Its IUPAC name is 5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene.

Molecular Properties

Compound NameC27 17A-Hopane (Tm)
PubChem CID40819
Molecular FormulaC27H46
Molecular Weight370.70 g/mol
Exact Mass370.36
IUPAC Name5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene
SMILESCC1(CCCC2(C1CCC3(C2CCC4C3(CCC5C4(CCC5)C)C)C)C)C
InChIInChI=1S/C27H46/c1-23(2)14-8-16-25(4)20(23)13-18-27(6)22(25)11-10-21-24(3)15-7-9-19(24)12-17-26(21,27)5/h19-22H,7-18H2,1-6H3
InChIKeyWPKYQECPNNWDJY-UHFFFAOYSA-N
XLogP10.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms27
Complexity618

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.70
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

5alpha-Cholestane
CID 2723895
Sterone-ring
CID 1108
5alpha-Androstane
CID 94144
Androstane
CID 6857536
Hopane
CID 10115
Pregnane
CID 439513
Cerapp_53193
CID 10202
Cholestane
CID 6857534
Coprostane
CID 5283630
Ent-Kaurane
CID 65390
Trachylobane
CID 521405
Allopregnane
CID 6857463

Frequently Asked Questions

What is the IUPAC name of C27 17A-Hopane (Tm)?
The IUPAC name of C27 17A-Hopane (Tm) (CID 40819) is 5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene.
What is the SMILES notation for C27 17A-Hopane (Tm)?
The canonical SMILES for C27 17A-Hopane (Tm) is CC1(CCCC2(C1CCC3(C2CCC4C3(CCC5C4(CCC5)C)C)C)C)C.
What is the InChIKey of C27 17A-Hopane (Tm)?
The InChIKey is WPKYQECPNNWDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46/c1-23(2)14-8-16-25(4)20(23)13-18-27(6)22(25)11-10-21-24(3)15-7-9-19(24)12-17-26(21,27)5/h19-22H,7-18H2,1-6H3.
What are the key properties of C27 17A-Hopane (Tm)?
C27 17A-Hopane (Tm) has a molecular weight of 370.70 g/mol, XLogP of 10.40, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for C27 17A-Hopane (Tm) is sourced from PubChem (CID 40819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).