(5S)-17-but-1-en-2-yl-5,8,10,13-tetramethyl-3-methylidene-1,2,4,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;ethane;methane

C31H58 — CID 142264731

IUPAC(5S)-17-but-1-en-2-yl-5,8,10,13-tetramethyl-3-methylidene-1,2,4,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;ethane;methane
SMILESC.C=C1CCC2(C)C3CCC4(C)C(C(=C)CC)CCC4C3(C)CC[C@@]2(C)C1.CC.CC
InChIInChI=1S/C26H42.2C2H6.CH4/c1-8-19(3)20-9-10-21-24(20,5)13-12-22-25(21,6)16-15-23(4)17-18(2)11-14-26(22,23)7;2*1-2;/h20-22H,2-3,8-17H2,1,4-7H3;2*1-2H3;1H4/t20?,21?,22?,23-,24?,25?,26?;;;/m0.../s1
InChIKeyRQIPYXPAAWWBME-SGMWOGGWSA-N
MW430.81 g/mol
LogP10.64
Rot. Bonds2

About (5S)-17-but-1-en-2-yl-5,8,10,13-tetramethyl-3-methylidene-1,2,4,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;ethane;methane

(5S)-17-but-1-en-2-yl-5,8,10,13-tetramethyl-3-methylidene-1,2,4,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;ethane;methane (PubChem CID 142264731) has the molecular formula C31H58 and a molecular weight of 430.81 g/mol. Its IUPAC name is (5S)-17-but-1-en-2-yl-5,8,10,13-tetramethyl-3-methylidene-1,2,4,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;ethane;methane.

Molecular Properties

Compound Name(5S)-17-but-1-en-2-yl-5,8,10,13-tetramethyl-3-methylidene-1,2,4,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;ethane;methane
PubChem CID142264731
Molecular FormulaC31H58
Molecular Weight430.81 g/mol
Exact Mass430.45
IUPAC Name(5S)-17-but-1-en-2-yl-5,8,10,13-tetramethyl-3-methylidene-1,2,4,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;ethane;methane
SMILESC.C=C1CCC2(C)C3CCC4(C)C(C(=C)CC)CCC4C3(C)CC[C@@]2(C)C1.CC.CC
InChIInChI=1S/C26H42.2C2H6.CH4/c1-8-19(3)20-9-10-21-24(20,5)13-12-22-25(21,6)16-15-23(4)17-18(2)11-14-26(22,23)7;2*1-2;/h20-22H,2-3,8-17H2,1,4-7H3;2*1-2H3;1H4/t20?,21?,22?,23-,24?,25?,26?;;;/m0.../s1
InChIKeyRQIPYXPAAWWBME-SGMWOGGWSA-N
XLogP10.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.81
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (5S)-17-but-1-en-2-yl-5,8,10,13-tetramethyl-3-methylidene-1,2,4,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;ethane;methane with MolForge

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Related Compounds

(7Z)-3-but-1-en-2-yl-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-7-prop-2-enylidene-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-9a-amine
CID 166824733
17-ethyl-5,8,10,13-tetramethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 142478882
[1-but-1-en-2-yl-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-methylidene-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methanol
CID 90759060
3-(6,10-dimethylundeca-1,5,9-trien-2-yl)-3a,6,6,9a-tetramethyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
CID 162944488
4,4,6a,6b,8a,12,12a,14b-octamethyl-11-methylidene-2,3,4a,5,6,6a,7,8,9,10,12,13,14,14a-tetradecahydro-1H-picen-3-ol
CID 162953394
17-but-1-en-2-yl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;methanol
CID 142421265
17-but-1-en-2-yl-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;molecular hydrogen
CID 176925479
(1-but-1-en-2-yl-8-ethyl-5a,5b,8,9,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl)methanol
CID 76812940
(3R,3aS,5aR,9aS,9bS)-3-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene
CID 163079188
(3R,3aR,5aR,5bR,7aS,9R,11aS,11bR,13aS)-3a,5a,7a,11b,13a-pentamethyl-8-methylidene-3-propan-2-yl-2,3,4,5,5b,6,7,9,10,11,11a,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 10320287
(10S,13S)-17-but-1-en-2-yl-10,13-dimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;ethane;2-methylprop-1-ene
CID 143915269
17-but-1-en-2-yl-10,13-dimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 143915274

Frequently Asked Questions

What is the IUPAC name of (5S)-17-but-1-en-2-yl-5,8,10,13-tetramethyl-3-methylidene-1,2,4,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;ethane;methane?
The IUPAC name of (5S)-17-but-1-en-2-yl-5,8,10,13-tetramethyl-3-methylidene-1,2,4,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;ethane;methane (CID 142264731) is (5S)-17-but-1-en-2-yl-5,8,10,13-tetramethyl-3-methylidene-1,2,4,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;ethane;methane.
What is the SMILES notation for (5S)-17-but-1-en-2-yl-5,8,10,13-tetramethyl-3-methylidene-1,2,4,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;ethane;methane?
The canonical SMILES for (5S)-17-but-1-en-2-yl-5,8,10,13-tetramethyl-3-methylidene-1,2,4,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;ethane;methane is C.C=C1CCC2(C)C3CCC4(C)C(C(=C)CC)CCC4C3(C)CC[C@@]2(C)C1.CC.CC.
What is the InChIKey of (5S)-17-but-1-en-2-yl-5,8,10,13-tetramethyl-3-methylidene-1,2,4,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;ethane;methane?
The InChIKey is RQIPYXPAAWWBME-SGMWOGGWSA-N. The full InChI is InChI=1S/C26H42.2C2H6.CH4/c1-8-19(3)20-9-10-21-24(20,5)13-12-22-25(21,6)16-15-23(4)17-18(2)11-14-26(22,23)7;2*1-2;/h20-22H,2-3,8-17H2,1,4-7H3;2*1-2H3;1H4/t20?,21?,22?,23-,24?,25?,26?;;;/m0.../s1.
What are the key properties of (5S)-17-but-1-en-2-yl-5,8,10,13-tetramethyl-3-methylidene-1,2,4,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;ethane;methane?
(5S)-17-but-1-en-2-yl-5,8,10,13-tetramethyl-3-methylidene-1,2,4,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;ethane;methane has a molecular weight of 430.81 g/mol, XLogP of 10.64, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-17-but-1-en-2-yl-5,8,10,13-tetramethyl-3-methylidene-1,2,4,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;ethane;methane is sourced from PubChem (CID 142264731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).