1-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-3-[[4-(17'-hydroxy-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl)phenyl]methyl]urea

C42H60N2O4 — CID 130435799

IUPAC1-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-3-[[4-(17'-hydroxy-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl)phenyl]methyl]urea
SMILESCC1(C)COC2(CCC3=C4C(c5ccc(CNC(=O)NC6=CCC(C)(C(C)(C)C)C=C6)cc5)CC5(C)C(O)CCC5C4CCC3C2)OC1
InChIInChI=1S/C42H60N2O4/c1-38(2,3)40(6)19-16-30(17-20-40)44-37(46)43-24-27-8-10-28(11-9-27)33-23-41(7)34(14-15-35(41)45)32-13-12-29-22-42(21-18-31(29)36(32)33)47-25-39(4,5)26-48-42/h8-11,16-17,19,29,32-35,45H,12-15,18,20-26H2,1-7H3,(H2,43,44,46)
InChIKeyNVPNCJGTFKMYST-UHFFFAOYSA-N
MW656.95 g/mol
LogP8.92
Rot. Bonds4

About 1-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-3-[[4-(17'-hydroxy-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl)phenyl]methyl]urea

1-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-3-[[4-(17'-hydroxy-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl)phenyl]methyl]urea (PubChem CID 130435799) has the molecular formula C42H60N2O4 and a molecular weight of 656.95 g/mol. Its IUPAC name is 1-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-3-[[4-(17'-hydroxy-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-3-[[4-(17'-hydroxy-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl)phenyl]methyl]urea
PubChem CID130435799
Molecular FormulaC42H60N2O4
Molecular Weight656.95 g/mol
Exact Mass656.46
IUPAC Name1-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-3-[[4-(17'-hydroxy-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl)phenyl]methyl]urea
SMILESCC1(C)COC2(CCC3=C4C(c5ccc(CNC(=O)NC6=CCC(C)(C(C)(C)C)C=C6)cc5)CC5(C)C(O)CCC5C4CCC3C2)OC1
InChIInChI=1S/C42H60N2O4/c1-38(2,3)40(6)19-16-30(17-20-40)44-37(46)43-24-27-8-10-28(11-9-27)33-23-41(7)34(14-15-35(41)45)32-13-12-29-22-42(21-18-31(29)36(32)33)47-25-39(4,5)26-48-42/h8-11,16-17,19,29,32-35,45H,12-15,18,20-26H2,1-7H3,(H2,43,44,46)
InChIKeyNVPNCJGTFKMYST-UHFFFAOYSA-N
XLogP8.92
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.95
LogP ≤ 58.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-3-[[4-(17'-hydroxy-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl)phenyl]methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-3-[[4-(17'-hydroxy-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl)phenyl]methyl]urea?
The IUPAC name of 1-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-3-[[4-(17'-hydroxy-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl)phenyl]methyl]urea (CID 130435799) is 1-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-3-[[4-(17'-hydroxy-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl)phenyl]methyl]urea.
What is the SMILES notation for 1-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-3-[[4-(17'-hydroxy-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl)phenyl]methyl]urea?
The canonical SMILES for 1-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-3-[[4-(17'-hydroxy-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl)phenyl]methyl]urea is CC1(C)COC2(CCC3=C4C(c5ccc(CNC(=O)NC6=CCC(C)(C(C)(C)C)C=C6)cc5)CC5(C)C(O)CCC5C4CCC3C2)OC1.
What is the InChIKey of 1-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-3-[[4-(17'-hydroxy-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl)phenyl]methyl]urea?
The InChIKey is NVPNCJGTFKMYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60N2O4/c1-38(2,3)40(6)19-16-30(17-20-40)44-37(46)43-24-27-8-10-28(11-9-27)33-23-41(7)34(14-15-35(41)45)32-13-12-29-22-42(21-18-31(29)36(32)33)47-25-39(4,5)26-48-42/h8-11,16-17,19,29,32-35,45H,12-15,18,20-26H2,1-7H3,(H2,43,44,46).
What are the key properties of 1-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-3-[[4-(17'-hydroxy-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl)phenyl]methyl]urea?
1-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-3-[[4-(17'-hydroxy-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl)phenyl]methyl]urea has a molecular weight of 656.95 g/mol, XLogP of 8.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-3-[[4-(17'-hydroxy-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl)phenyl]methyl]urea is sourced from PubChem (CID 130435799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).