tert-butyl N-methyl-N-[4-(13-methyl-17-oxospiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl)phenyl]carbamate

C32H43NO5 — CID 166488288

IUPACtert-butyl N-methyl-N-[4-(13-methyl-17-oxospiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl)phenyl]carbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(C2CC3(C)C(=O)CCC3C3CCC4CC5(CCC4=C23)OCCO5)cc1
InChIInChI=1S/C32H43NO5/c1-30(2,3)38-29(35)33(5)22-9-6-20(7-10-22)25-19-31(4)26(12-13-27(31)34)24-11-8-21-18-32(36-16-17-37-32)15-14-23(21)28(24)25/h6-7,9-10,21,24-26H,8,11-19H2,1-5H3
InChIKeyXLUVQBKLNMPCSB-UHFFFAOYSA-N
MW521.70 g/mol
LogP6.78
Rot. Bonds2

About tert-butyl N-methyl-N-[4-(13-methyl-17-oxospiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl)phenyl]carbamate

tert-butyl N-methyl-N-[4-(13-methyl-17-oxospiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl)phenyl]carbamate (PubChem CID 166488288) has the molecular formula C32H43NO5 and a molecular weight of 521.70 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[4-(13-methyl-17-oxospiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[4-(13-methyl-17-oxospiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl)phenyl]carbamate
PubChem CID166488288
Molecular FormulaC32H43NO5
Molecular Weight521.70 g/mol
Exact Mass521.31
IUPAC Nametert-butyl N-methyl-N-[4-(13-methyl-17-oxospiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl)phenyl]carbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(C2CC3(C)C(=O)CCC3C3CCC4CC5(CCC4=C23)OCCO5)cc1
InChIInChI=1S/C32H43NO5/c1-30(2,3)38-29(35)33(5)22-9-6-20(7-10-22)25-19-31(4)26(12-13-27(31)34)24-11-8-21-18-32(36-16-17-37-32)15-14-23(21)28(24)25/h6-7,9-10,21,24-26H,8,11-19H2,1-5H3
InChIKeyXLUVQBKLNMPCSB-UHFFFAOYSA-N
XLogP6.78
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.70
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-methyl-N-[4-(13-methyl-17-oxospiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl)phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[4-(13-methyl-17-oxospiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[4-(13-methyl-17-oxospiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl)phenyl]carbamate (CID 166488288) is tert-butyl N-methyl-N-[4-(13-methyl-17-oxospiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[4-(13-methyl-17-oxospiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[4-(13-methyl-17-oxospiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl)phenyl]carbamate is CN(C(=O)OC(C)(C)C)c1ccc(C2CC3(C)C(=O)CCC3C3CCC4CC5(CCC4=C23)OCCO5)cc1.
What is the InChIKey of tert-butyl N-methyl-N-[4-(13-methyl-17-oxospiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl)phenyl]carbamate?
The InChIKey is XLUVQBKLNMPCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43NO5/c1-30(2,3)38-29(35)33(5)22-9-6-20(7-10-22)25-19-31(4)26(12-13-27(31)34)24-11-8-21-18-32(36-16-17-37-32)15-14-23(21)28(24)25/h6-7,9-10,21,24-26H,8,11-19H2,1-5H3.
What are the key properties of tert-butyl N-methyl-N-[4-(13-methyl-17-oxospiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl)phenyl]carbamate?
tert-butyl N-methyl-N-[4-(13-methyl-17-oxospiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl)phenyl]carbamate has a molecular weight of 521.70 g/mol, XLogP of 6.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[4-(13-methyl-17-oxospiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl)phenyl]carbamate is sourced from PubChem (CID 166488288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).