[(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-17-[(2E)-2-(4-methylphenyl)sulfonylimino-2-propoxyethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate

C32H41NO6S — CID 155520265

IUPAC[(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-17-[(2E)-2-(4-methylphenyl)sulfonylimino-2-propoxyethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCCCO/C(C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC(C)=O)ccc4[C@H]3CC[C@@]21C)=N/S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H41NO6S/c1-5-18-38-30(33-40(36,37)25-10-6-21(2)7-11-25)20-32(35)17-15-29-28-12-8-23-19-24(39-22(3)34)9-13-26(23)27(28)14-16-31(29,32)4/h6-7,9-11,13,19,27-29,35H,5,8,12,14-18,20H2,1-4H3/b33-30+/t27-,28-,29+,31+,32-/m1/s1
InChIKeyZDLNKTMMCGLMSW-VUEYLNPHSA-N
MW567.75 g/mol
LogP6.11
Rot. Bonds7

About [(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-17-[(2E)-2-(4-methylphenyl)sulfonylimino-2-propoxyethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate

[(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-17-[(2E)-2-(4-methylphenyl)sulfonylimino-2-propoxyethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 155520265) has the molecular formula C32H41NO6S and a molecular weight of 567.75 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-17-[(2E)-2-(4-methylphenyl)sulfonylimino-2-propoxyethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-17-[(2E)-2-(4-methylphenyl)sulfonylimino-2-propoxyethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID155520265
Molecular FormulaC32H41NO6S
Molecular Weight567.75 g/mol
Exact Mass567.27
IUPAC Name[(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-17-[(2E)-2-(4-methylphenyl)sulfonylimino-2-propoxyethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCCCO/C(C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC(C)=O)ccc4[C@H]3CC[C@@]21C)=N/S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H41NO6S/c1-5-18-38-30(33-40(36,37)25-10-6-21(2)7-11-25)20-32(35)17-15-29-28-12-8-23-19-24(39-22(3)34)9-13-26(23)27(28)14-16-31(29,32)4/h6-7,9-11,13,19,27-29,35H,5,8,12,14-18,20H2,1-4H3/b33-30+/t27-,28-,29+,31+,32-/m1/s1
InChIKeyZDLNKTMMCGLMSW-VUEYLNPHSA-N
XLogP6.11
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.75
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-17-[(2E)-2-(4-methylphenyl)sulfonylimino-2-propoxyethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-17-[(2E)-2-(4-methylphenyl)sulfonylimino-2-propoxyethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate (CID 155520265) is [(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-17-[(2E)-2-(4-methylphenyl)sulfonylimino-2-propoxyethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-17-[(2E)-2-(4-methylphenyl)sulfonylimino-2-propoxyethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-17-[(2E)-2-(4-methylphenyl)sulfonylimino-2-propoxyethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate is CCCO/C(C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC(C)=O)ccc4[C@H]3CC[C@@]21C)=N/S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-17-[(2E)-2-(4-methylphenyl)sulfonylimino-2-propoxyethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is ZDLNKTMMCGLMSW-VUEYLNPHSA-N. The full InChI is InChI=1S/C32H41NO6S/c1-5-18-38-30(33-40(36,37)25-10-6-21(2)7-11-25)20-32(35)17-15-29-28-12-8-23-19-24(39-22(3)34)9-13-26(23)27(28)14-16-31(29,32)4/h6-7,9-11,13,19,27-29,35H,5,8,12,14-18,20H2,1-4H3/b33-30+/t27-,28-,29+,31+,32-/m1/s1.
What are the key properties of [(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-17-[(2E)-2-(4-methylphenyl)sulfonylimino-2-propoxyethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
[(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-17-[(2E)-2-(4-methylphenyl)sulfonylimino-2-propoxyethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 567.75 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-17-[(2E)-2-(4-methylphenyl)sulfonylimino-2-propoxyethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 155520265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).