(3S)-3-[4-[[13-[(1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]-N-oxohex-4-ynamide

C34H35NO6S — CID 163596732

IUPAC(3S)-3-[4-[[13-[(1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]-N-oxohex-4-ynamide
SMILESCC#C[C@@H](CC(=O)N=O)c1ccc(OCc2ccc3c(c2)-c2ccc(OCC4CCS(=O)(=O)CC4)cc2CCC3)cc1
InChIInChI=1S/C34H35NO6S/c1-2-4-28(21-34(36)35-37)26-9-11-30(12-10-26)40-23-25-7-8-27-5-3-6-29-20-31(13-14-32(29)33(27)19-25)41-22-24-15-17-42(38,39)18-16-24/h7-14,19-20,24,28H,3,5-6,15-18,21-23H2,1H3/t28-/m0/s1
InChIKeyGUBQGZQBSHTBPH-NDEPHWFRSA-N
MW585.72 g/mol
LogP6.41
Rot. Bonds9

About (3S)-3-[4-[[13-[(1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]-N-oxohex-4-ynamide

(3S)-3-[4-[[13-[(1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]-N-oxohex-4-ynamide (PubChem CID 163596732) has the molecular formula C34H35NO6S and a molecular weight of 585.72 g/mol. Its IUPAC name is (3S)-3-[4-[[13-[(1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]-N-oxohex-4-ynamide.

Molecular Properties

Compound Name(3S)-3-[4-[[13-[(1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]-N-oxohex-4-ynamide
PubChem CID163596732
Molecular FormulaC34H35NO6S
Molecular Weight585.72 g/mol
Exact Mass585.22
IUPAC Name(3S)-3-[4-[[13-[(1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]-N-oxohex-4-ynamide
SMILESCC#C[C@@H](CC(=O)N=O)c1ccc(OCc2ccc3c(c2)-c2ccc(OCC4CCS(=O)(=O)CC4)cc2CCC3)cc1
InChIInChI=1S/C34H35NO6S/c1-2-4-28(21-34(36)35-37)26-9-11-30(12-10-26)40-23-25-7-8-27-5-3-6-29-20-31(13-14-32(29)33(27)19-25)41-22-24-15-17-42(38,39)18-16-24/h7-14,19-20,24,28H,3,5-6,15-18,21-23H2,1H3/t28-/m0/s1
InChIKeyGUBQGZQBSHTBPH-NDEPHWFRSA-N
XLogP6.41
TPSA99.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.72
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-3-[4-[[13-[(1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]-N-oxohex-4-ynamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[13-[(1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]-N-oxohex-4-ynamide?
The IUPAC name of (3S)-3-[4-[[13-[(1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]-N-oxohex-4-ynamide (CID 163596732) is (3S)-3-[4-[[13-[(1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]-N-oxohex-4-ynamide.
What is the SMILES notation for (3S)-3-[4-[[13-[(1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]-N-oxohex-4-ynamide?
The canonical SMILES for (3S)-3-[4-[[13-[(1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]-N-oxohex-4-ynamide is CC#C[C@@H](CC(=O)N=O)c1ccc(OCc2ccc3c(c2)-c2ccc(OCC4CCS(=O)(=O)CC4)cc2CCC3)cc1.
What is the InChIKey of (3S)-3-[4-[[13-[(1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]-N-oxohex-4-ynamide?
The InChIKey is GUBQGZQBSHTBPH-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H35NO6S/c1-2-4-28(21-34(36)35-37)26-9-11-30(12-10-26)40-23-25-7-8-27-5-3-6-29-20-31(13-14-32(29)33(27)19-25)41-22-24-15-17-42(38,39)18-16-24/h7-14,19-20,24,28H,3,5-6,15-18,21-23H2,1H3/t28-/m0/s1.
What are the key properties of (3S)-3-[4-[[13-[(1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]-N-oxohex-4-ynamide?
(3S)-3-[4-[[13-[(1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]-N-oxohex-4-ynamide has a molecular weight of 585.72 g/mol, XLogP of 6.41, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[13-[(1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]-N-oxohex-4-ynamide is sourced from PubChem (CID 163596732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).