(3aS,5aR,5bR,11aS)-5a,5b,8,8,9,11a-hexamethyl-3a-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;acetylene;ethane;prop-1-ene

C37H64 — CID 143669216

IUPAC(3aS,5aR,5bR,11aS)-5a,5b,8,8,9,11a-hexamethyl-3a-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;acetylene;ethane;prop-1-ene
SMILESC#C.C=C(C)[C@]12CCCC1C1CCC3[C@@]4(C)CCC(C)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2.C=CC.CC
InChIInChI=1S/C30H50.C3H6.C2H6.C2H2/c1-20(2)30-15-9-10-23(30)22-11-12-25-27(6)16-13-21(3)26(4,5)24(27)14-17-29(25,8)28(22,7)18-19-30;1-3-2;2*1-2/h21-25H,1,9-19H2,2-8H3;3H,1H2,2H3;1-2H3;1-2H/t21?,22?,23?,24?,25?,27-,28+,29+,30+;;;/m0.../s1
InChIKeyGVQHVUVXIXQNSZ-BTVAULMJSA-N
MW508.92 g/mol
LogP11.52
Rot. Bonds1

About (3aS,5aR,5bR,11aS)-5a,5b,8,8,9,11a-hexamethyl-3a-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;acetylene;ethane;prop-1-ene

(3aS,5aR,5bR,11aS)-5a,5b,8,8,9,11a-hexamethyl-3a-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;acetylene;ethane;prop-1-ene (PubChem CID 143669216) has the molecular formula C37H64 and a molecular weight of 508.92 g/mol. Its IUPAC name is (3aS,5aR,5bR,11aS)-5a,5b,8,8,9,11a-hexamethyl-3a-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;acetylene;ethane;prop-1-ene.

Molecular Properties

Compound Name(3aS,5aR,5bR,11aS)-5a,5b,8,8,9,11a-hexamethyl-3a-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;acetylene;ethane;prop-1-ene
PubChem CID143669216
Molecular FormulaC37H64
Molecular Weight508.92 g/mol
Exact Mass508.50
IUPAC Name(3aS,5aR,5bR,11aS)-5a,5b,8,8,9,11a-hexamethyl-3a-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;acetylene;ethane;prop-1-ene
SMILESC#C.C=C(C)[C@]12CCCC1C1CCC3[C@@]4(C)CCC(C)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2.C=CC.CC
InChIInChI=1S/C30H50.C3H6.C2H6.C2H2/c1-20(2)30-15-9-10-23(30)22-11-12-25-27(6)16-13-21(3)26(4,5)24(27)14-17-29(25,8)28(22,7)18-19-30;1-3-2;2*1-2/h21-25H,1,9-19H2,2-8H3;3H,1H2,2H3;1-2H3;1-2H/t21?,22?,23?,24?,25?,27-,28+,29+,30+;;;/m0.../s1
InChIKeyGVQHVUVXIXQNSZ-BTVAULMJSA-N
XLogP11.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.92
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3aS,5aR,5bR,11aS)-5a,5b,8,8,9,11a-hexamethyl-3a-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;acetylene;ethane;prop-1-ene with MolForge

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Related Compounds

(3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-prop-1-en-2-yl-9-prop-2-enyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene
CID 143669163
methane;methyl (5aR)-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-carboxylate;prop-1-ene
CID 142337157
(1R,2R,5S,7S,10S,11R,14R,16R,21S)-1,2,6,6,7,10-hexamethyl-16-prop-1-en-2-ylpentacyclo[12.9.0.02,11.05,10.015,21]tricosane
CID 143847248
2-[2,4a,4b,7,7,8,10a-heptamethyl-1-(3-methylbut-3-en-2-yl)-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysen-2-yl]-N-[(E)-ethylideneamino]ethanamine
CID 59042364
[(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-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-3a-yl]-piperidin-1-ylmethanone
CID 118042045
(5aR)-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;prop-2-en-1-ol
CID 144917702
(5aR,7aS,13bR)-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 145006901
(3aS,5aR,5bR,9S,11aR)-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-carbaldehyde
CID 89312768
4-[[(5aR,13bR)-3a-(dimethylcarbamoyl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-4-oxobutanoic acid;methane;prop-1-ene
CID 145092666
(2S,3aR,5aR,5bR,7aS,9S,11aR,11bS,13aS,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-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 163067294
(1R,3aR,5aR,5bR,9S,11aS)-3a,5a,5b,8,8,9,11a-heptamethyl-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;(1R,4R,5R,10S,13S,19R)-4,5,9,9,10,13,20,20-octamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane
CID 159812267
(5aR)-3a,5a,5b,8,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 126542425

Frequently Asked Questions

What is the IUPAC name of (3aS,5aR,5bR,11aS)-5a,5b,8,8,9,11a-hexamethyl-3a-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;acetylene;ethane;prop-1-ene?
The IUPAC name of (3aS,5aR,5bR,11aS)-5a,5b,8,8,9,11a-hexamethyl-3a-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;acetylene;ethane;prop-1-ene (CID 143669216) is (3aS,5aR,5bR,11aS)-5a,5b,8,8,9,11a-hexamethyl-3a-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;acetylene;ethane;prop-1-ene.
What is the SMILES notation for (3aS,5aR,5bR,11aS)-5a,5b,8,8,9,11a-hexamethyl-3a-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;acetylene;ethane;prop-1-ene?
The canonical SMILES for (3aS,5aR,5bR,11aS)-5a,5b,8,8,9,11a-hexamethyl-3a-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;acetylene;ethane;prop-1-ene is C#C.C=C(C)[C@]12CCCC1C1CCC3[C@@]4(C)CCC(C)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2.C=CC.CC.
What is the InChIKey of (3aS,5aR,5bR,11aS)-5a,5b,8,8,9,11a-hexamethyl-3a-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;acetylene;ethane;prop-1-ene?
The InChIKey is GVQHVUVXIXQNSZ-BTVAULMJSA-N. The full InChI is InChI=1S/C30H50.C3H6.C2H6.C2H2/c1-20(2)30-15-9-10-23(30)22-11-12-25-27(6)16-13-21(3)26(4,5)24(27)14-17-29(25,8)28(22,7)18-19-30;1-3-2;2*1-2/h21-25H,1,9-19H2,2-8H3;3H,1H2,2H3;1-2H3;1-2H/t21?,22?,23?,24?,25?,27-,28+,29+,30+;;;/m0.../s1.
What are the key properties of (3aS,5aR,5bR,11aS)-5a,5b,8,8,9,11a-hexamethyl-3a-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;acetylene;ethane;prop-1-ene?
(3aS,5aR,5bR,11aS)-5a,5b,8,8,9,11a-hexamethyl-3a-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;acetylene;ethane;prop-1-ene has a molecular weight of 508.92 g/mol, XLogP of 11.52, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aR,5bR,11aS)-5a,5b,8,8,9,11a-hexamethyl-3a-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;acetylene;ethane;prop-1-ene is sourced from PubChem (CID 143669216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).