(1R,1'E,2R,3R,14'R,16'R,18'R)-9'-(diaminomethyl)-2,16'-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-18'-(3-hydroxypropyl)-2',16'-dimethylspiro[cyclopentane-1,17'-tricyclo[12.4.0.05,10]octadeca-1,5(10),6,8-tetraen-12-yne]-3'-one

C41H56N2O5 — CID 162831003

IUPAC(1R,1'E,2R,3R,14'R,16'R,18'R)-9'-(diaminomethyl)-2,16'-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-18'-(3-hydroxypropyl)-2',16'-dimethylspiro[cyclopentane-1,17'-tricyclo[12.4.0.05,10]octadeca-1,5(10),6,8-tetraen-12-yne]-3'-one
SMILESC=C(/C=C/C=C(/CO)[C@H]1CC[C@@]2([C@H](CCCO)/C3=C(\C)C(=O)Cc4cccc(C(N)N)c4CC#C[C@H]3C[C@@]2(C)O)[C@@H]1O)CCC=C(C)C
InChIInChI=1S/C41H56N2O5/c1-26(2)11-6-12-27(3)13-7-16-31(25-45)33-20-21-41(38(33)47)35(19-10-22-44)37-28(4)36(46)23-29-14-8-18-34(39(42)43)32(29)17-9-15-30(37)24-40(41,5)48/h7-8,11,13-14,16,18,30,33,35,38-39,44-45,47-48H,3,6,10,12,17,19-25,42-43H2,1-2,4-5H3/b13-7+,31-16-,37-28+/t30-,33+,35+,38+,40+,41+/m0/s1
InChIKeyRZBVSXXXSWBMJV-JISWDMTHSA-N
MW656.91 g/mol
LogP5.28
Rot. Bonds11

About (1R,1'E,2R,3R,14'R,16'R,18'R)-9'-(diaminomethyl)-2,16'-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-18'-(3-hydroxypropyl)-2',16'-dimethylspiro[cyclopentane-1,17'-tricyclo[12.4.0.05,10]octadeca-1,5(10),6,8-tetraen-12-yne]-3'-one

(1R,1'E,2R,3R,14'R,16'R,18'R)-9'-(diaminomethyl)-2,16'-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-18'-(3-hydroxypropyl)-2',16'-dimethylspiro[cyclopentane-1,17'-tricyclo[12.4.0.05,10]octadeca-1,5(10),6,8-tetraen-12-yne]-3'-one (PubChem CID 162831003) has the molecular formula C41H56N2O5 and a molecular weight of 656.91 g/mol. Its IUPAC name is (1R,1'E,2R,3R,14'R,16'R,18'R)-9'-(diaminomethyl)-2,16'-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-18'-(3-hydroxypropyl)-2',16'-dimethylspiro[cyclopentane-1,17'-tricyclo[12.4.0.05,10]octadeca-1,5(10),6,8-tetraen-12-yne]-3'-one.

Molecular Properties

Compound Name(1R,1'E,2R,3R,14'R,16'R,18'R)-9'-(diaminomethyl)-2,16'-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-18'-(3-hydroxypropyl)-2',16'-dimethylspiro[cyclopentane-1,17'-tricyclo[12.4.0.05,10]octadeca-1,5(10),6,8-tetraen-12-yne]-3'-one
PubChem CID162831003
Molecular FormulaC41H56N2O5
Molecular Weight656.91 g/mol
Exact Mass656.42
IUPAC Name(1R,1'E,2R,3R,14'R,16'R,18'R)-9'-(diaminomethyl)-2,16'-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-18'-(3-hydroxypropyl)-2',16'-dimethylspiro[cyclopentane-1,17'-tricyclo[12.4.0.05,10]octadeca-1,5(10),6,8-tetraen-12-yne]-3'-one
SMILESC=C(/C=C/C=C(/CO)[C@H]1CC[C@@]2([C@H](CCCO)/C3=C(\C)C(=O)Cc4cccc(C(N)N)c4CC#C[C@H]3C[C@@]2(C)O)[C@@H]1O)CCC=C(C)C
InChIInChI=1S/C41H56N2O5/c1-26(2)11-6-12-27(3)13-7-16-31(25-45)33-20-21-41(38(33)47)35(19-10-22-44)37-28(4)36(46)23-29-14-8-18-34(39(42)43)32(29)17-9-15-30(37)24-40(41,5)48/h7-8,11,13-14,16,18,30,33,35,38-39,44-45,47-48H,3,6,10,12,17,19-25,42-43H2,1-2,4-5H3/b13-7+,31-16-,37-28+/t30-,33+,35+,38+,40+,41+/m0/s1
InChIKeyRZBVSXXXSWBMJV-JISWDMTHSA-N
XLogP5.28
TPSA150.03 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.91
LogP ≤ 55.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1R,1'E,2R,3R,14'R,16'R,18'R)-9'-(diaminomethyl)-2,16'-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-18'-(3-hydroxypropyl)-2',16'-dimethylspiro[cyclopentane-1,17'-tricyclo[12.4.0.05,10]octadeca-1,5(10),6,8-tetraen-12-yne]-3'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,1'E,2R,3R,14'R,16'R,18'R)-9'-(diaminomethyl)-2,16'-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-18'-(3-hydroxypropyl)-2',16'-dimethylspiro[cyclopentane-1,17'-tricyclo[12.4.0.05,10]octadeca-1,5(10),6,8-tetraen-12-yne]-3'-one?
The IUPAC name of (1R,1'E,2R,3R,14'R,16'R,18'R)-9'-(diaminomethyl)-2,16'-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-18'-(3-hydroxypropyl)-2',16'-dimethylspiro[cyclopentane-1,17'-tricyclo[12.4.0.05,10]octadeca-1,5(10),6,8-tetraen-12-yne]-3'-one (CID 162831003) is (1R,1'E,2R,3R,14'R,16'R,18'R)-9'-(diaminomethyl)-2,16'-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-18'-(3-hydroxypropyl)-2',16'-dimethylspiro[cyclopentane-1,17'-tricyclo[12.4.0.05,10]octadeca-1,5(10),6,8-tetraen-12-yne]-3'-one.
What is the SMILES notation for (1R,1'E,2R,3R,14'R,16'R,18'R)-9'-(diaminomethyl)-2,16'-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-18'-(3-hydroxypropyl)-2',16'-dimethylspiro[cyclopentane-1,17'-tricyclo[12.4.0.05,10]octadeca-1,5(10),6,8-tetraen-12-yne]-3'-one?
The canonical SMILES for (1R,1'E,2R,3R,14'R,16'R,18'R)-9'-(diaminomethyl)-2,16'-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-18'-(3-hydroxypropyl)-2',16'-dimethylspiro[cyclopentane-1,17'-tricyclo[12.4.0.05,10]octadeca-1,5(10),6,8-tetraen-12-yne]-3'-one is C=C(/C=C/C=C(/CO)[C@H]1CC[C@@]2([C@H](CCCO)/C3=C(\C)C(=O)Cc4cccc(C(N)N)c4CC#C[C@H]3C[C@@]2(C)O)[C@@H]1O)CCC=C(C)C.
What is the InChIKey of (1R,1'E,2R,3R,14'R,16'R,18'R)-9'-(diaminomethyl)-2,16'-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-18'-(3-hydroxypropyl)-2',16'-dimethylspiro[cyclopentane-1,17'-tricyclo[12.4.0.05,10]octadeca-1,5(10),6,8-tetraen-12-yne]-3'-one?
The InChIKey is RZBVSXXXSWBMJV-JISWDMTHSA-N. The full InChI is InChI=1S/C41H56N2O5/c1-26(2)11-6-12-27(3)13-7-16-31(25-45)33-20-21-41(38(33)47)35(19-10-22-44)37-28(4)36(46)23-29-14-8-18-34(39(42)43)32(29)17-9-15-30(37)24-40(41,5)48/h7-8,11,13-14,16,18,30,33,35,38-39,44-45,47-48H,3,6,10,12,17,19-25,42-43H2,1-2,4-5H3/b13-7+,31-16-,37-28+/t30-,33+,35+,38+,40+,41+/m0/s1.
What are the key properties of (1R,1'E,2R,3R,14'R,16'R,18'R)-9'-(diaminomethyl)-2,16'-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-18'-(3-hydroxypropyl)-2',16'-dimethylspiro[cyclopentane-1,17'-tricyclo[12.4.0.05,10]octadeca-1,5(10),6,8-tetraen-12-yne]-3'-one?
(1R,1'E,2R,3R,14'R,16'R,18'R)-9'-(diaminomethyl)-2,16'-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-18'-(3-hydroxypropyl)-2',16'-dimethylspiro[cyclopentane-1,17'-tricyclo[12.4.0.05,10]octadeca-1,5(10),6,8-tetraen-12-yne]-3'-one has a molecular weight of 656.91 g/mol, XLogP of 5.28, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,1'E,2R,3R,14'R,16'R,18'R)-9'-(diaminomethyl)-2,16'-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-18'-(3-hydroxypropyl)-2',16'-dimethylspiro[cyclopentane-1,17'-tricyclo[12.4.0.05,10]octadeca-1,5(10),6,8-tetraen-12-yne]-3'-one is sourced from PubChem (CID 162831003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).