(13R)-17-but-1-en-2-yl-3-methyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene

C22H36 — CID 155751511

IUPAC(13R)-17-but-1-en-2-yl-3-methyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
SMILESC=C(CC)C1CCC2C3CCC4CC(C)CCC4C3CC[C@@H]12
InChIInChI=1S/C22H36/c1-4-15(3)17-9-10-22-19(17)11-12-20-18-7-5-14(2)13-16(18)6-8-21(20)22/h14,16-22H,3-13H2,1-2H3/t14?,16?,17?,18?,19-,20?,21?,22?/m0/s1
InChIKeyBJXQXKBNLIQMPD-HHPQDGPKSA-N
MW300.53 g/mol
LogP6.47
Rot. Bonds2

About (13R)-17-but-1-en-2-yl-3-methyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene

(13R)-17-but-1-en-2-yl-3-methyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 155751511) has the molecular formula C22H36 and a molecular weight of 300.53 g/mol. Its IUPAC name is (13R)-17-but-1-en-2-yl-3-methyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(13R)-17-but-1-en-2-yl-3-methyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID155751511
Molecular FormulaC22H36
Molecular Weight300.53 g/mol
Exact Mass300.28
IUPAC Name(13R)-17-but-1-en-2-yl-3-methyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
SMILESC=C(CC)C1CCC2C3CCC4CC(C)CCC4C3CC[C@@H]12
InChIInChI=1S/C22H36/c1-4-15(3)17-9-10-22-19(17)11-12-20-18-7-5-14(2)13-16(18)6-8-21(20)22/h14,16-22H,3-13H2,1-2H3/t14?,16?,17?,18?,19-,20?,21?,22?/m0/s1
InChIKeyBJXQXKBNLIQMPD-HHPQDGPKSA-N
XLogP6.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.53
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (13R)-17-but-1-en-2-yl-3-methyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

2-but-1-en-2-yl-5-methylcyclohexan-1-ol
CID 85263712
ethane;holmium;1-[(3S,5R,8R,10S,13S)-3-methyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;molecular hydrogen
CID 155751435
3-methyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
CID 20683773
ethene;(7-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-1-yl)methanol
CID 155589363
ethane;3-methyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
CID 143732334
(2R,4aS,4bS,8aR,10aR)-2-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 97102805
17-but-1-en-2-yl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;ethene;1-ethyl-1-methylhydrazine;methanamine;3-methylbut-1-ene
CID 154649677
1-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one
CID 139407759
2-methyl-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
CID 71773994
ethyl tricyclo[4.2.2.02,5]decane-7-carboxylate
CID 162434587
ethyl (1S,6S,7R)-tricyclo[4.2.2.02,5]decane-7-carboxylate
CID 166941479
(2R,7R)-2,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 91751840

Frequently Asked Questions

What is the IUPAC name of (13R)-17-but-1-en-2-yl-3-methyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (13R)-17-but-1-en-2-yl-3-methyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene (CID 155751511) is (13R)-17-but-1-en-2-yl-3-methyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (13R)-17-but-1-en-2-yl-3-methyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (13R)-17-but-1-en-2-yl-3-methyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene is C=C(CC)C1CCC2C3CCC4CC(C)CCC4C3CC[C@@H]12.
What is the InChIKey of (13R)-17-but-1-en-2-yl-3-methyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is BJXQXKBNLIQMPD-HHPQDGPKSA-N. The full InChI is InChI=1S/C22H36/c1-4-15(3)17-9-10-22-19(17)11-12-20-18-7-5-14(2)13-16(18)6-8-21(20)22/h14,16-22H,3-13H2,1-2H3/t14?,16?,17?,18?,19-,20?,21?,22?/m0/s1.
What are the key properties of (13R)-17-but-1-en-2-yl-3-methyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene?
(13R)-17-but-1-en-2-yl-3-methyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 300.53 g/mol, XLogP of 6.47, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-17-but-1-en-2-yl-3-methyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 155751511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).