[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

C32H37NO9S — CID 91320972

IUPAC[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
SMILESCC(=O)SC1C=C2CC(=O)CCC2(C)C2CCC3(C)C(CC[C@@]34CC(C(=O)Oc3cccc(CO[N+](=O)[O-])c3)C(=O)O4)C12
InChIInChI=1S/C32H37NO9S/c1-18(34)43-26-15-20-14-21(35)7-10-30(20,2)24-8-11-31(3)25(27(24)26)9-12-32(31)16-23(29(37)42-32)28(36)41-22-6-4-5-19(13-22)17-40-33(38)39/h4-6,13,15,23-27H,7-12,14,16-17H2,1-3H3/t23?,24?,25?,26?,27?,30?,31?,32-/m1/s1
InChIKeyAHZZGIJJPUQRMT-UIJYXRLNSA-N
MW611.71 g/mol
LogP5.39
Rot. Bonds6

About [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

[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 (PubChem CID 91320972) has the molecular formula C32H37NO9S and a molecular weight of 611.71 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID91320972
Molecular FormulaC32H37NO9S
Molecular Weight611.71 g/mol
Exact Mass611.22
IUPAC Name[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
SMILESCC(=O)SC1C=C2CC(=O)CCC2(C)C2CCC3(C)C(CC[C@@]34CC(C(=O)Oc3cccc(CO[N+](=O)[O-])c3)C(=O)O4)C12
InChIInChI=1S/C32H37NO9S/c1-18(34)43-26-15-20-14-21(35)7-10-30(20,2)24-8-11-31(3)25(27(24)26)9-12-32(31)16-23(29(37)42-32)28(36)41-22-6-4-5-19(13-22)17-40-33(38)39/h4-6,13,15,23-27H,7-12,14,16-17H2,1-3H3/t23?,24?,25?,26?,27?,30?,31?,32-/m1/s1
InChIKeyAHZZGIJJPUQRMT-UIJYXRLNSA-N
XLogP5.39
TPSA139.11 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.71
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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'}

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)SC1C=C2CC(=O)CCC2(C)C2CCC3(C)C(CC[C@@]34CC(C(=O)Oc3cccc(CO[N+](=O)[O-])c3)C(=O)O4)C12.
What is the InChIKey of [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?
The InChIKey is AHZZGIJJPUQRMT-UIJYXRLNSA-N. The full InChI is InChI=1S/C32H37NO9S/c1-18(34)43-26-15-20-14-21(35)7-10-30(20,2)24-8-11-31(3)25(27(24)26)9-12-32(31)16-23(29(37)42-32)28(36)41-22-6-4-5-19(13-22)17-40-33(38)39/h4-6,13,15,23-27H,7-12,14,16-17H2,1-3H3/t23?,24?,25?,26?,27?,30?,31?,32-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 611.71 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 91320972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).