tert-butyl N-[[(4aS,8aS,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthren-8a-yl]methyl]carbamate

C23H37NO3 — CID 58802173

IUPACtert-butyl N-[[(4aS,8aS,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthren-8a-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@]12CCCC=C1[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC2
InChIInChI=1S/C23H37NO3/c1-20(2,3)27-19(26)24-15-23-12-8-7-9-17(23)22(6)13-11-18(25)21(4,5)16(22)10-14-23/h9,16H,7-8,10-15H2,1-6H3,(H,24,26)/t16-,22-,23+/m0/s1
InChIKeyWLUGRPBRCHBHIH-IRBZQWRBSA-N
MW375.55 g/mol
LogP5.41
Rot. Bonds2

About tert-butyl N-[[(4aS,8aS,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthren-8a-yl]methyl]carbamate

tert-butyl N-[[(4aS,8aS,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthren-8a-yl]methyl]carbamate (PubChem CID 58802173) has the molecular formula C23H37NO3 and a molecular weight of 375.55 g/mol. Its IUPAC name is tert-butyl N-[[(4aS,8aS,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthren-8a-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(4aS,8aS,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthren-8a-yl]methyl]carbamate
PubChem CID58802173
Molecular FormulaC23H37NO3
Molecular Weight375.55 g/mol
Exact Mass375.28
IUPAC Nametert-butyl N-[[(4aS,8aS,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthren-8a-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@]12CCCC=C1[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC2
InChIInChI=1S/C23H37NO3/c1-20(2,3)27-19(26)24-15-23-12-8-7-9-17(23)22(6)13-11-18(25)21(4,5)16(22)10-14-23/h9,16H,7-8,10-15H2,1-6H3,(H,24,26)/t16-,22-,23+/m0/s1
InChIKeyWLUGRPBRCHBHIH-IRBZQWRBSA-N
XLogP5.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.55
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[(4aS,8aS,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthren-8a-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(4aS,8aS,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthren-8a-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(4aS,8aS,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthren-8a-yl]methyl]carbamate (CID 58802173) is tert-butyl N-[[(4aS,8aS,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthren-8a-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(4aS,8aS,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthren-8a-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(4aS,8aS,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthren-8a-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@]12CCCC=C1[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC2.
What is the InChIKey of tert-butyl N-[[(4aS,8aS,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthren-8a-yl]methyl]carbamate?
The InChIKey is WLUGRPBRCHBHIH-IRBZQWRBSA-N. The full InChI is InChI=1S/C23H37NO3/c1-20(2,3)27-19(26)24-15-23-12-8-7-9-17(23)22(6)13-11-18(25)21(4,5)16(22)10-14-23/h9,16H,7-8,10-15H2,1-6H3,(H,24,26)/t16-,22-,23+/m0/s1.
What are the key properties of tert-butyl N-[[(4aS,8aS,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthren-8a-yl]methyl]carbamate?
tert-butyl N-[[(4aS,8aS,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthren-8a-yl]methyl]carbamate has a molecular weight of 375.55 g/mol, XLogP of 5.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(4aS,8aS,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthren-8a-yl]methyl]carbamate is sourced from PubChem (CID 58802173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).