N-[6-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hex-4-ynyl]-1,1,1-trideuterio(113C)methanesulfonamide

C23H31NO4S — CID 169444932

IUPACN-[6-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hex-4-ynyl]-1,1,1-trideuterio(113C)methanesulfonamide
SMILES[2H][13C]([2H])([2H])S(=O)(=O)NCCCC#CCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIInChI=1S/C23H31NO4S/c1-16-10-11-19-18(13-16)22-20(25)14-17(15-21(22)28-23(19,2)3)9-7-5-6-8-12-24-29(4,26)27/h10,14-15,18-19,24-25H,6,8-9,11-13H2,1-4H3/t18-,19-/m1/s1/i4+1D3
InChIKeyDJTGGIYZQHHLGJ-CKRLNKEMSA-N
MW421.58 g/mol
LogP3.88
Rot. Bonds6

About N-[6-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hex-4-ynyl]-1,1,1-trideuterio(113C)methanesulfonamide

N-[6-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hex-4-ynyl]-1,1,1-trideuterio(113C)methanesulfonamide (PubChem CID 169444932) has the molecular formula C23H31NO4S and a molecular weight of 421.58 g/mol. Its IUPAC name is N-[6-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hex-4-ynyl]-1,1,1-trideuterio(113C)methanesulfonamide.

Molecular Properties

Compound NameN-[6-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hex-4-ynyl]-1,1,1-trideuterio(113C)methanesulfonamide
PubChem CID169444932
Molecular FormulaC23H31NO4S
Molecular Weight421.58 g/mol
Exact Mass421.22
IUPAC NameN-[6-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hex-4-ynyl]-1,1,1-trideuterio(113C)methanesulfonamide
SMILES[2H][13C]([2H])([2H])S(=O)(=O)NCCCC#CCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIInChI=1S/C23H31NO4S/c1-16-10-11-19-18(13-16)22-20(25)14-17(15-21(22)28-23(19,2)3)9-7-5-6-8-12-24-29(4,26)27/h10,14-15,18-19,24-25H,6,8-9,11-13H2,1-4H3/t18-,19-/m1/s1/i4+1D3
InChIKeyDJTGGIYZQHHLGJ-CKRLNKEMSA-N
XLogP3.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hex-4-ynyl]-1,1,1-trideuterio(113C)methanesulfonamide?
The IUPAC name of N-[6-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hex-4-ynyl]-1,1,1-trideuterio(113C)methanesulfonamide (CID 169444932) is N-[6-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hex-4-ynyl]-1,1,1-trideuterio(113C)methanesulfonamide.
What is the SMILES notation for N-[6-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hex-4-ynyl]-1,1,1-trideuterio(113C)methanesulfonamide?
The canonical SMILES for N-[6-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hex-4-ynyl]-1,1,1-trideuterio(113C)methanesulfonamide is [2H][13C]([2H])([2H])S(=O)(=O)NCCCC#CCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21.
What is the InChIKey of N-[6-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hex-4-ynyl]-1,1,1-trideuterio(113C)methanesulfonamide?
The InChIKey is DJTGGIYZQHHLGJ-CKRLNKEMSA-N. The full InChI is InChI=1S/C23H31NO4S/c1-16-10-11-19-18(13-16)22-20(25)14-17(15-21(22)28-23(19,2)3)9-7-5-6-8-12-24-29(4,26)27/h10,14-15,18-19,24-25H,6,8-9,11-13H2,1-4H3/t18-,19-/m1/s1/i4+1D3.
What are the key properties of N-[6-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hex-4-ynyl]-1,1,1-trideuterio(113C)methanesulfonamide?
N-[6-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hex-4-ynyl]-1,1,1-trideuterio(113C)methanesulfonamide has a molecular weight of 421.58 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hex-4-ynyl]-1,1,1-trideuterio(113C)methanesulfonamide is sourced from PubChem (CID 169444932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).