[3-(nitrooxymethyl)phenyl] 7-acetylsulfanyl-13-methyl-2',3-dioxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate

C31H35NO9S — CID 10257966

IUPAC[3-(nitrooxymethyl)phenyl] 7-acetylsulfanyl-13-methyl-2',3-dioxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate
SMILESCC(=O)SC1CC2=CC(=O)CCC2C2CCC3(C)C(CCC34CC(C(=O)Oc3cccc(CO[N+](=O)[O-])c3)C(=O)O4)C12
InChIInChI=1S/C31H35NO9S/c1-17(33)42-26-14-19-13-20(34)6-7-22(19)23-8-10-30(2)25(27(23)26)9-11-31(30)15-24(29(36)41-31)28(35)40-21-5-3-4-18(12-21)16-39-32(37)38/h3-5,12-13,22-27H,6-11,14-16H2,1-2H3
InChIKeyYJNDBZNDXOVMIW-UHFFFAOYSA-N
MW597.69 g/mol
LogP5.00
Rot. Bonds6

About [3-(nitrooxymethyl)phenyl] 7-acetylsulfanyl-13-methyl-2',3-dioxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate

[3-(nitrooxymethyl)phenyl] 7-acetylsulfanyl-13-methyl-2',3-dioxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate (PubChem CID 10257966) has the molecular formula C31H35NO9S and a molecular weight of 597.69 g/mol. Its IUPAC name is [3-(nitrooxymethyl)phenyl] 7-acetylsulfanyl-13-methyl-2',3-dioxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate.

Molecular Properties

Compound Name[3-(nitrooxymethyl)phenyl] 7-acetylsulfanyl-13-methyl-2',3-dioxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate
PubChem CID10257966
Molecular FormulaC31H35NO9S
Molecular Weight597.69 g/mol
Exact Mass597.20
IUPAC Name[3-(nitrooxymethyl)phenyl] 7-acetylsulfanyl-13-methyl-2',3-dioxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate
SMILESCC(=O)SC1CC2=CC(=O)CCC2C2CCC3(C)C(CCC34CC(C(=O)Oc3cccc(CO[N+](=O)[O-])c3)C(=O)O4)C12
InChIInChI=1S/C31H35NO9S/c1-17(33)42-26-14-19-13-20(34)6-7-22(19)23-8-10-30(2)25(27(23)26)9-11-31(30)15-24(29(36)41-31)28(35)40-21-5-3-4-18(12-21)16-39-32(37)38/h3-5,12-13,22-27H,6-11,14-16H2,1-2H3
InChIKeyYJNDBZNDXOVMIW-UHFFFAOYSA-N
XLogP5.00
TPSA139.11 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.69
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [3-(nitrooxymethyl)phenyl] 7-acetylsulfanyl-13-methyl-2',3-dioxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate with MolForge

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Related Compounds

[3-(nitrooxymethyl)phenyl] (17R)-7-acetylsulfanyl-10,13-dimethyl-2',3-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate
CID 59386594
[3-(methoxymethyl)phenyl] (17R)-7-acetylsulfanyl-10,13-dimethyl-2',3-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate
CID 60039178
[3-(nitrooxymethyl)phenyl] (17R)-7-acetylsulfanyl-10,13-dimethyl-2',3-dioxospiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate
CID 91320972
(7R,8R,9S,10R,13S,14S,17R)-7-[(4-methoxyphenyl)methylsulfanyl]-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 102195073

Frequently Asked Questions

What is the IUPAC name of [3-(nitrooxymethyl)phenyl] 7-acetylsulfanyl-13-methyl-2',3-dioxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate?
The IUPAC name of [3-(nitrooxymethyl)phenyl] 7-acetylsulfanyl-13-methyl-2',3-dioxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate (CID 10257966) is [3-(nitrooxymethyl)phenyl] 7-acetylsulfanyl-13-methyl-2',3-dioxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate.
What is the SMILES notation for [3-(nitrooxymethyl)phenyl] 7-acetylsulfanyl-13-methyl-2',3-dioxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate?
The canonical SMILES for [3-(nitrooxymethyl)phenyl] 7-acetylsulfanyl-13-methyl-2',3-dioxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate is CC(=O)SC1CC2=CC(=O)CCC2C2CCC3(C)C(CCC34CC(C(=O)Oc3cccc(CO[N+](=O)[O-])c3)C(=O)O4)C12.
What is the InChIKey of [3-(nitrooxymethyl)phenyl] 7-acetylsulfanyl-13-methyl-2',3-dioxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate?
The InChIKey is YJNDBZNDXOVMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO9S/c1-17(33)42-26-14-19-13-20(34)6-7-22(19)23-8-10-30(2)25(27(23)26)9-11-31(30)15-24(29(36)41-31)28(35)40-21-5-3-4-18(12-21)16-39-32(37)38/h3-5,12-13,22-27H,6-11,14-16H2,1-2H3.
What are the key properties of [3-(nitrooxymethyl)phenyl] 7-acetylsulfanyl-13-methyl-2',3-dioxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate?
[3-(nitrooxymethyl)phenyl] 7-acetylsulfanyl-13-methyl-2',3-dioxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate has a molecular weight of 597.69 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(nitrooxymethyl)phenyl] 7-acetylsulfanyl-13-methyl-2',3-dioxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate is sourced from PubChem (CID 10257966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).