N-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]butane-1-sulfonamide

C26H37NO4S — CID 11751517

IUPACN-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCCCC#CCc1cc(O)c2c(c1)OC(C)(C)C1CC=C(C)CC21
InChIInChI=1S/C26H37NO4S/c1-5-6-15-32(29,30)27-14-10-8-7-9-11-20-17-23(28)25-21-16-19(2)12-13-22(21)26(3,4)31-24(25)18-20/h12,17-18,21-22,27-28H,5-6,8,10-11,13-16H2,1-4H3
InChIKeyPXFOHAWUCXZZHU-UHFFFAOYSA-N
MW459.65 g/mol
LogP5.05
Rot. Bonds8

About N-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]butane-1-sulfonamide

N-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]butane-1-sulfonamide (PubChem CID 11751517) has the molecular formula C26H37NO4S and a molecular weight of 459.65 g/mol. Its IUPAC name is N-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]butane-1-sulfonamide
PubChem CID11751517
Molecular FormulaC26H37NO4S
Molecular Weight459.65 g/mol
Exact Mass459.24
IUPAC NameN-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCCCC#CCc1cc(O)c2c(c1)OC(C)(C)C1CC=C(C)CC21
InChIInChI=1S/C26H37NO4S/c1-5-6-15-32(29,30)27-14-10-8-7-9-11-20-17-23(28)25-21-16-19(2)12-13-22(21)26(3,4)31-24(25)18-20/h12,17-18,21-22,27-28H,5-6,8,10-11,13-16H2,1-4H3
InChIKeyPXFOHAWUCXZZHU-UHFFFAOYSA-N
XLogP5.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.65
LogP ≤ 55.05
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-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]butane-1-sulfonamide?
The IUPAC name of N-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]butane-1-sulfonamide (CID 11751517) is N-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]butane-1-sulfonamide.
What is the SMILES notation for N-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]butane-1-sulfonamide?
The canonical SMILES for N-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]butane-1-sulfonamide is CCCCS(=O)(=O)NCCCC#CCc1cc(O)c2c(c1)OC(C)(C)C1CC=C(C)CC21.
What is the InChIKey of N-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]butane-1-sulfonamide?
The InChIKey is PXFOHAWUCXZZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO4S/c1-5-6-15-32(29,30)27-14-10-8-7-9-11-20-17-23(28)25-21-16-19(2)12-13-22(21)26(3,4)31-24(25)18-20/h12,17-18,21-22,27-28H,5-6,8,10-11,13-16H2,1-4H3.
What are the key properties of N-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]butane-1-sulfonamide?
N-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]butane-1-sulfonamide has a molecular weight of 459.65 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]butane-1-sulfonamide is sourced from PubChem (CID 11751517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).