1-[(1R,3aS,5aR,5bR,11aS,11bR,13aR)-1-butyl-9-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethanone;ethane

C36H64O — CID 143534983

IUPAC1-[(1R,3aS,5aR,5bR,11aS,11bR,13aR)-1-butyl-9-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethanone;ethane
SMILESCC.CCCCC1CC[C@]2(C(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(CC)C(C)(C)C5CC[C@]43C)C12
InChIInChI=1S/C34H58O.C2H6/c1-9-11-12-24-15-20-34(23(3)35)22-21-32(7)26(29(24)34)13-14-28-31(6)18-16-25(10-2)30(4,5)27(31)17-19-33(28,32)8;1-2/h24-29H,9-22H2,1-8H3;1-2H3/t24?,25?,26-,27?,28-,29?,31+,32-,33-,34-;/m1./s1
InChIKeySMDJOSMNCLQWPK-FEUOIPRYSA-N
MW512.91 g/mol
LogP10.90
Rot. Bonds5

About 1-[(1R,3aS,5aR,5bR,11aS,11bR,13aR)-1-butyl-9-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethanone;ethane

1-[(1R,3aS,5aR,5bR,11aS,11bR,13aR)-1-butyl-9-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethanone;ethane (PubChem CID 143534983) has the molecular formula C36H64O and a molecular weight of 512.91 g/mol. Its IUPAC name is 1-[(1R,3aS,5aR,5bR,11aS,11bR,13aR)-1-butyl-9-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethanone;ethane.

Molecular Properties

Compound Name1-[(1R,3aS,5aR,5bR,11aS,11bR,13aR)-1-butyl-9-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethanone;ethane
PubChem CID143534983
Molecular FormulaC36H64O
Molecular Weight512.91 g/mol
Exact Mass512.50
IUPAC Name1-[(1R,3aS,5aR,5bR,11aS,11bR,13aR)-1-butyl-9-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethanone;ethane
SMILESCC.CCCCC1CC[C@]2(C(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(CC)C(C)(C)C5CC[C@]43C)C12
InChIInChI=1S/C34H58O.C2H6/c1-9-11-12-24-15-20-34(23(3)35)22-21-32(7)26(29(24)34)13-14-28-31(6)18-16-25(10-2)30(4,5)27(31)17-19-33(28,32)8;1-2/h24-29H,9-22H2,1-8H3;1-2H3/t24?,25?,26-,27?,28-,29?,31+,32-,33-,34-;/m1./s1
InChIKeySMDJOSMNCLQWPK-FEUOIPRYSA-N
XLogP10.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.91
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[(1R,3aS,5aR,5bR,11aS,11bR,13aR)-1-butyl-9-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethanone;ethane with MolForge

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Related Compounds

1-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-9-phosphanyloxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethanone
CID 58110985
(1R,3aS,5aR,5bR,9S,11aR)-1-(ethoxymethyl)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 144917897
butyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 68788353
1-(3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)nonadecan-2-one
CID 162862664
9-hexadecanoyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 162857261
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-octadecanoyloxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 90155807
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(hydroxyamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 163874298
(1S,3aR,5aS,5bS,7aS,9R,11aS,11bS,13aS,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 129382585
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 162955616
(1S,3aR,5aR,5bR,7aS,9R,11aR,11bR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 162955622
(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 154496247
(1R,3aS,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 10863417

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3aS,5aR,5bR,11aS,11bR,13aR)-1-butyl-9-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethanone;ethane?
The IUPAC name of 1-[(1R,3aS,5aR,5bR,11aS,11bR,13aR)-1-butyl-9-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethanone;ethane (CID 143534983) is 1-[(1R,3aS,5aR,5bR,11aS,11bR,13aR)-1-butyl-9-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethanone;ethane.
What is the SMILES notation for 1-[(1R,3aS,5aR,5bR,11aS,11bR,13aR)-1-butyl-9-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethanone;ethane?
The canonical SMILES for 1-[(1R,3aS,5aR,5bR,11aS,11bR,13aR)-1-butyl-9-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethanone;ethane is CC.CCCCC1CC[C@]2(C(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(CC)C(C)(C)C5CC[C@]43C)C12.
What is the InChIKey of 1-[(1R,3aS,5aR,5bR,11aS,11bR,13aR)-1-butyl-9-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethanone;ethane?
The InChIKey is SMDJOSMNCLQWPK-FEUOIPRYSA-N. The full InChI is InChI=1S/C34H58O.C2H6/c1-9-11-12-24-15-20-34(23(3)35)22-21-32(7)26(29(24)34)13-14-28-31(6)18-16-25(10-2)30(4,5)27(31)17-19-33(28,32)8;1-2/h24-29H,9-22H2,1-8H3;1-2H3/t24?,25?,26-,27?,28-,29?,31+,32-,33-,34-;/m1./s1.
What are the key properties of 1-[(1R,3aS,5aR,5bR,11aS,11bR,13aR)-1-butyl-9-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethanone;ethane?
1-[(1R,3aS,5aR,5bR,11aS,11bR,13aR)-1-butyl-9-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethanone;ethane has a molecular weight of 512.91 g/mol, XLogP of 10.90, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3aS,5aR,5bR,11aS,11bR,13aR)-1-butyl-9-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethanone;ethane is sourced from PubChem (CID 143534983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).