ethane;methane;9,9,10-trimethyl-1,2,3,4,4a,5,6,6a,6b,7,8,10,10a,11,11a,11b-hexadecahydrobenzo[a]fluorene;16,16,17-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecahydrocyclopenta[a]phenanthrene

C57H120 — CID 158533520

IUPACethane;methane;9,9,10-trimethyl-1,2,3,4,4a,5,6,6a,6b,7,8,10,10a,11,11a,11b-hexadecahydrobenzo[a]fluorene;16,16,17-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecahydrocyclopenta[a]phenanthrene
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.CC1C2CC3C4CCCCC4CCC3C2CCC1(C)C.CC1C2CCC3C4CCCCC4CCC3C2CC1(C)C
InChIInChI=1S/2C20H34.8C2H6.CH4/c1-13-15-10-11-17-16-7-5-4-6-14(16)8-9-18(17)19(15)12-20(13,2)3;1-13-18-12-19-15-7-5-4-6-14(15)8-9-16(19)17(18)10-11-20(13,2)3;8*1-2;/h2*13-19H,4-12H2,1-3H3;8*1-2H3;1H4
InChIKeyHNQYTCXJGGPTNM-UHFFFAOYSA-N
MW805.59 g/mol
LogP20.67
Rot. Bonds

About ethane;methane;9,9,10-trimethyl-1,2,3,4,4a,5,6,6a,6b,7,8,10,10a,11,11a,11b-hexadecahydrobenzo[a]fluorene;16,16,17-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecahydrocyclopenta[a]phenanthrene

ethane;methane;9,9,10-trimethyl-1,2,3,4,4a,5,6,6a,6b,7,8,10,10a,11,11a,11b-hexadecahydrobenzo[a]fluorene;16,16,17-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecahydrocyclopenta[a]phenanthrene (PubChem CID 158533520) has the molecular formula C57H120 and a molecular weight of 805.59 g/mol. Its IUPAC name is ethane;methane;9,9,10-trimethyl-1,2,3,4,4a,5,6,6a,6b,7,8,10,10a,11,11a,11b-hexadecahydrobenzo[a]fluorene;16,16,17-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Nameethane;methane;9,9,10-trimethyl-1,2,3,4,4a,5,6,6a,6b,7,8,10,10a,11,11a,11b-hexadecahydrobenzo[a]fluorene;16,16,17-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecahydrocyclopenta[a]phenanthrene
PubChem CID158533520
Molecular FormulaC57H120
Molecular Weight805.59 g/mol
Exact Mass804.94
IUPAC Nameethane;methane;9,9,10-trimethyl-1,2,3,4,4a,5,6,6a,6b,7,8,10,10a,11,11a,11b-hexadecahydrobenzo[a]fluorene;16,16,17-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecahydrocyclopenta[a]phenanthrene
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.CC1C2CC3C4CCCCC4CCC3C2CCC1(C)C.CC1C2CCC3C4CCCCC4CCC3C2CC1(C)C
InChIInChI=1S/2C20H34.8C2H6.CH4/c1-13-15-10-11-17-16-7-5-4-6-14(16)8-9-18(17)19(15)12-20(13,2)3;1-13-18-12-19-15-7-5-4-6-14(15)8-9-16(19)17(18)10-11-20(13,2)3;8*1-2;/h2*13-19H,4-12H2,1-3H3;8*1-2H3;1H4
InChIKeyHNQYTCXJGGPTNM-UHFFFAOYSA-N
XLogP20.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.59
LogP ≤ 520.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze ethane;methane;9,9,10-trimethyl-1,2,3,4,4a,5,6,6a,6b,7,8,10,10a,11,11a,11b-hexadecahydrobenzo[a]fluorene;16,16,17-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecahydrocyclopenta[a]phenanthrene with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;methane;9,9,10-trimethyl-1,2,3,4,4a,5,6,6a,6b,7,8,10,10a,11,11a,11b-hexadecahydrobenzo[a]fluorene;16,16,17-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecahydrocyclopenta[a]phenanthrene?
The IUPAC name of ethane;methane;9,9,10-trimethyl-1,2,3,4,4a,5,6,6a,6b,7,8,10,10a,11,11a,11b-hexadecahydrobenzo[a]fluorene;16,16,17-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecahydrocyclopenta[a]phenanthrene (CID 158533520) is ethane;methane;9,9,10-trimethyl-1,2,3,4,4a,5,6,6a,6b,7,8,10,10a,11,11a,11b-hexadecahydrobenzo[a]fluorene;16,16,17-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for ethane;methane;9,9,10-trimethyl-1,2,3,4,4a,5,6,6a,6b,7,8,10,10a,11,11a,11b-hexadecahydrobenzo[a]fluorene;16,16,17-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecahydrocyclopenta[a]phenanthrene?
The canonical SMILES for ethane;methane;9,9,10-trimethyl-1,2,3,4,4a,5,6,6a,6b,7,8,10,10a,11,11a,11b-hexadecahydrobenzo[a]fluorene;16,16,17-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecahydrocyclopenta[a]phenanthrene is C.CC.CC.CC.CC.CC.CC.CC.CC.CC1C2CC3C4CCCCC4CCC3C2CCC1(C)C.CC1C2CCC3C4CCCCC4CCC3C2CC1(C)C.
What is the InChIKey of ethane;methane;9,9,10-trimethyl-1,2,3,4,4a,5,6,6a,6b,7,8,10,10a,11,11a,11b-hexadecahydrobenzo[a]fluorene;16,16,17-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecahydrocyclopenta[a]phenanthrene?
The InChIKey is HNQYTCXJGGPTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H34.8C2H6.CH4/c1-13-15-10-11-17-16-7-5-4-6-14(16)8-9-18(17)19(15)12-20(13,2)3;1-13-18-12-19-15-7-5-4-6-14(15)8-9-16(19)17(18)10-11-20(13,2)3;8*1-2;/h2*13-19H,4-12H2,1-3H3;8*1-2H3;1H4.
What are the key properties of ethane;methane;9,9,10-trimethyl-1,2,3,4,4a,5,6,6a,6b,7,8,10,10a,11,11a,11b-hexadecahydrobenzo[a]fluorene;16,16,17-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecahydrocyclopenta[a]phenanthrene?
ethane;methane;9,9,10-trimethyl-1,2,3,4,4a,5,6,6a,6b,7,8,10,10a,11,11a,11b-hexadecahydrobenzo[a]fluorene;16,16,17-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecahydrocyclopenta[a]phenanthrene has a molecular weight of 805.59 g/mol, XLogP of 20.67, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;9,9,10-trimethyl-1,2,3,4,4a,5,6,6a,6b,7,8,10,10a,11,11a,11b-hexadecahydrobenzo[a]fluorene;16,16,17-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 158533520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).