ethane;methanethiol;propane;3,7,10,13-tetramethyl-17-(5-methylhexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

C34H68S — CID 145154075

IUPACethane;methanethiol;propane;3,7,10,13-tetramethyl-17-(5-methylhexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC.CC(C)CCC(C)C1CCC2C3C(C)CC4CC(C)CCC4(C)C3CCC12C.CCC.CS
InChIInChI=1S/C28H50.C3H8.C2H6.CH4S/c1-18(2)8-9-20(4)23-10-11-24-26-21(5)17-22-16-19(3)12-14-27(22,6)25(26)13-15-28(23,24)7;1-3-2;2*1-2/h18-26H,8-17H2,1-7H3;3H2,1-2H3;1-2H3;2H,1H3
InChIKeyGFGZWHLSXFFPNC-UHFFFAOYSA-N
MW508.99 g/mol
LogP11.59
Rot. Bonds4

About ethane;methanethiol;propane;3,7,10,13-tetramethyl-17-(5-methylhexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

ethane;methanethiol;propane;3,7,10,13-tetramethyl-17-(5-methylhexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 145154075) has the molecular formula C34H68S and a molecular weight of 508.99 g/mol. Its IUPAC name is ethane;methanethiol;propane;3,7,10,13-tetramethyl-17-(5-methylhexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Nameethane;methanethiol;propane;3,7,10,13-tetramethyl-17-(5-methylhexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID145154075
Molecular FormulaC34H68S
Molecular Weight508.99 g/mol
Exact Mass508.50
IUPAC Nameethane;methanethiol;propane;3,7,10,13-tetramethyl-17-(5-methylhexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC.CC(C)CCC(C)C1CCC2C3C(C)CC4CC(C)CCC4(C)C3CCC12C.CCC.CS
InChIInChI=1S/C28H50.C3H8.C2H6.CH4S/c1-18(2)8-9-20(4)23-10-11-24-26-21(5)17-22-16-19(3)12-14-27(22,6)25(26)13-15-28(23,24)7;1-3-2;2*1-2/h18-26H,8-17H2,1-7H3;3H2,1-2H3;1-2H3;2H,1H3
InChIKeyGFGZWHLSXFFPNC-UHFFFAOYSA-N
XLogP11.59
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.99
LogP ≤ 511.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethane;methanethiol;propane;3,7,10,13-tetramethyl-17-(5-methylhexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;methanethiol;propane;3,7,10,13-tetramethyl-17-(5-methylhexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of ethane;methanethiol;propane;3,7,10,13-tetramethyl-17-(5-methylhexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 145154075) is ethane;methanethiol;propane;3,7,10,13-tetramethyl-17-(5-methylhexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for ethane;methanethiol;propane;3,7,10,13-tetramethyl-17-(5-methylhexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for ethane;methanethiol;propane;3,7,10,13-tetramethyl-17-(5-methylhexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is CC.CC(C)CCC(C)C1CCC2C3C(C)CC4CC(C)CCC4(C)C3CCC12C.CCC.CS.
What is the InChIKey of ethane;methanethiol;propane;3,7,10,13-tetramethyl-17-(5-methylhexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is GFGZWHLSXFFPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50.C3H8.C2H6.CH4S/c1-18(2)8-9-20(4)23-10-11-24-26-21(5)17-22-16-19(3)12-14-27(22,6)25(26)13-15-28(23,24)7;1-3-2;2*1-2/h18-26H,8-17H2,1-7H3;3H2,1-2H3;1-2H3;2H,1H3.
What are the key properties of ethane;methanethiol;propane;3,7,10,13-tetramethyl-17-(5-methylhexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
ethane;methanethiol;propane;3,7,10,13-tetramethyl-17-(5-methylhexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 508.99 g/mol, XLogP of 11.59, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanethiol;propane;3,7,10,13-tetramethyl-17-(5-methylhexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 145154075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).