(1'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-(1-benzothiophene-2-carbonyl)-13'-hydroxy-6',10'-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one

C37H43NO5S — CID 11972970

IUPAC(1'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-(1-benzothiophene-2-carbonyl)-13'-hydroxy-6',10'-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
SMILESC[C@]12CC[C@H]3[C@@]4(C=C[C@@]5(C=C4C(=O)c4cc6ccccc6s4)C[C@@H](O)CC[C@]35C)[C@@H]1CC[C@@]21CN(C[C@H]2CCCO2)C(=O)O1
InChIInChI=1S/C37H43NO5S/c1-33-12-9-24(39)19-35(33)15-16-37(26(20-35)31(40)28-18-23-6-3-4-8-27(23)44-28)29(33)10-13-34(2)30(37)11-14-36(34)22-38(32(41)43-36)21-25-7-5-17-42-25/h3-4,6,8,15-16,18,20,24-25,29-30,39H,5,7,9-14,17,19,21-22H2,1-2H3/t24-,25+,29+,30+,33+,34-,35-,36+,37-/m0/s1
InChIKeyBHROBKPUJZPRKT-PRFNZIBYSA-N
MW613.82 g/mol
LogP7.31
Rot. Bonds4

About (1'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-(1-benzothiophene-2-carbonyl)-13'-hydroxy-6',10'-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one

(1'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-(1-benzothiophene-2-carbonyl)-13'-hydroxy-6',10'-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one (PubChem CID 11972970) has the molecular formula C37H43NO5S and a molecular weight of 613.82 g/mol. Its IUPAC name is (1'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-(1-benzothiophene-2-carbonyl)-13'-hydroxy-6',10'-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one.

Molecular Properties

Compound Name(1'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-(1-benzothiophene-2-carbonyl)-13'-hydroxy-6',10'-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
PubChem CID11972970
Molecular FormulaC37H43NO5S
Molecular Weight613.82 g/mol
Exact Mass613.29
IUPAC Name(1'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-(1-benzothiophene-2-carbonyl)-13'-hydroxy-6',10'-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
SMILESC[C@]12CC[C@H]3[C@@]4(C=C[C@@]5(C=C4C(=O)c4cc6ccccc6s4)C[C@@H](O)CC[C@]35C)[C@@H]1CC[C@@]21CN(C[C@H]2CCCO2)C(=O)O1
InChIInChI=1S/C37H43NO5S/c1-33-12-9-24(39)19-35(33)15-16-37(26(20-35)31(40)28-18-23-6-3-4-8-27(23)44-28)29(33)10-13-34(2)30(37)11-14-36(34)22-38(32(41)43-36)21-25-7-5-17-42-25/h3-4,6,8,15-16,18,20,24-25,29-30,39H,5,7,9-14,17,19,21-22H2,1-2H3/t24-,25+,29+,30+,33+,34-,35-,36+,37-/m0/s1
InChIKeyBHROBKPUJZPRKT-PRFNZIBYSA-N
XLogP7.31
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.82
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-(1-benzothiophene-2-carbonyl)-13'-hydroxy-6',10'-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-(1-benzothiophene-2-carbonyl)-13'-hydroxy-6',10'-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?
The IUPAC name of (1'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-(1-benzothiophene-2-carbonyl)-13'-hydroxy-6',10'-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one (CID 11972970) is (1'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-(1-benzothiophene-2-carbonyl)-13'-hydroxy-6',10'-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one.
What is the SMILES notation for (1'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-(1-benzothiophene-2-carbonyl)-13'-hydroxy-6',10'-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?
The canonical SMILES for (1'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-(1-benzothiophene-2-carbonyl)-13'-hydroxy-6',10'-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one is C[C@]12CC[C@H]3[C@@]4(C=C[C@@]5(C=C4C(=O)c4cc6ccccc6s4)C[C@@H](O)CC[C@]35C)[C@@H]1CC[C@@]21CN(C[C@H]2CCCO2)C(=O)O1.
What is the InChIKey of (1'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-(1-benzothiophene-2-carbonyl)-13'-hydroxy-6',10'-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?
The InChIKey is BHROBKPUJZPRKT-PRFNZIBYSA-N. The full InChI is InChI=1S/C37H43NO5S/c1-33-12-9-24(39)19-35(33)15-16-37(26(20-35)31(40)28-18-23-6-3-4-8-27(23)44-28)29(33)10-13-34(2)30(37)11-14-36(34)22-38(32(41)43-36)21-25-7-5-17-42-25/h3-4,6,8,15-16,18,20,24-25,29-30,39H,5,7,9-14,17,19,21-22H2,1-2H3/t24-,25+,29+,30+,33+,34-,35-,36+,37-/m0/s1.
What are the key properties of (1'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-(1-benzothiophene-2-carbonyl)-13'-hydroxy-6',10'-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?
(1'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-(1-benzothiophene-2-carbonyl)-13'-hydroxy-6',10'-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one has a molecular weight of 613.82 g/mol, XLogP of 7.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-(1-benzothiophene-2-carbonyl)-13'-hydroxy-6',10'-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one is sourced from PubChem (CID 11972970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).