2-[(1S,5R,6S,9S,10R)-6,13-dihydroxy-16-methyl-4-prop-2-enyl-11-oxa-4-azapentacyclo[8.7.0.01,6.02,5.012,17]heptadeca-12,14,16-trien-9-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione

C27H30N2O5 — CID 89302605

IUPAC2-[(1S,5R,6S,9S,10R)-6,13-dihydroxy-16-methyl-4-prop-2-enyl-11-oxa-4-azapentacyclo[8.7.0.01,6.02,5.012,17]heptadeca-12,14,16-trien-9-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESC=CCN1CC2[C@@H]1[C@]1(O)CC[C@H](N3C(=O)C4=C(CCCC4)C3=O)[C@@H]3Oc4c(O)ccc(C)c4[C@@]231
InChIInChI=1S/C27H30N2O5/c1-3-12-28-13-17-22(28)26(33)11-10-18(29-24(31)15-6-4-5-7-16(15)25(29)32)23-27(17,26)20-14(2)8-9-19(30)21(20)34-23/h3,8-9,17-18,22-23,30,33H,1,4-7,10-13H2,2H3/t17?,18-,22+,23-,26+,27-/m0/s1
InChIKeyGGBQOINWPYGOOV-NUSSFYRTSA-N
MW462.55 g/mol
LogP2.33
Rot. Bonds3

About 2-[(1S,5R,6S,9S,10R)-6,13-dihydroxy-16-methyl-4-prop-2-enyl-11-oxa-4-azapentacyclo[8.7.0.01,6.02,5.012,17]heptadeca-12,14,16-trien-9-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione

2-[(1S,5R,6S,9S,10R)-6,13-dihydroxy-16-methyl-4-prop-2-enyl-11-oxa-4-azapentacyclo[8.7.0.01,6.02,5.012,17]heptadeca-12,14,16-trien-9-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione (PubChem CID 89302605) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-[(1S,5R,6S,9S,10R)-6,13-dihydroxy-16-methyl-4-prop-2-enyl-11-oxa-4-azapentacyclo[8.7.0.01,6.02,5.012,17]heptadeca-12,14,16-trien-9-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1S,5R,6S,9S,10R)-6,13-dihydroxy-16-methyl-4-prop-2-enyl-11-oxa-4-azapentacyclo[8.7.0.01,6.02,5.012,17]heptadeca-12,14,16-trien-9-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione
PubChem CID89302605
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name2-[(1S,5R,6S,9S,10R)-6,13-dihydroxy-16-methyl-4-prop-2-enyl-11-oxa-4-azapentacyclo[8.7.0.01,6.02,5.012,17]heptadeca-12,14,16-trien-9-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESC=CCN1CC2[C@@H]1[C@]1(O)CC[C@H](N3C(=O)C4=C(CCCC4)C3=O)[C@@H]3Oc4c(O)ccc(C)c4[C@@]231
InChIInChI=1S/C27H30N2O5/c1-3-12-28-13-17-22(28)26(33)11-10-18(29-24(31)15-6-4-5-7-16(15)25(29)32)23-27(17,26)20-14(2)8-9-19(30)21(20)34-23/h3,8-9,17-18,22-23,30,33H,1,4-7,10-13H2,2H3/t17?,18-,22+,23-,26+,27-/m0/s1
InChIKeyGGBQOINWPYGOOV-NUSSFYRTSA-N
XLogP2.33
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(1S,5R,6S,9S,10R)-6,13-dihydroxy-16-methyl-4-prop-2-enyl-11-oxa-4-azapentacyclo[8.7.0.01,6.02,5.012,17]heptadeca-12,14,16-trien-9-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione with MolForge

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Related Compounds

2-[(1S,5R,6S,9R,10R)-6,13-dihydroxy-16-methyl-4-prop-2-enyl-11-oxa-4-azapentacyclo[8.7.0.01,6.02,5.012,17]heptadeca-12,14,16-trien-9-yl]-6-fluoro-3H-isoindol-1-one
CID 89302677
2-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 87772141
2-[(4R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one;methanesulfonic acid
CID 87772607
2-[(1S,5R,6S,9R,10R)-4-(cyclopropylmethyl)-6,13-dihydroxy-16-methyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-yl]-5-(iodomethyl)isoindole-1,3-dione
CID 89340230
(4R,4aS,7S,7aR,12bS)-7-(1-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 91246683
2-[(4R,4aS,7R,7aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]isoindole-1,3-dione;2,3-dihydroxybutanedioic acid
CID 11635789
2-[(4R,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4-fluoroisoindole-1,3-dione;2,3-dihydroxybutanedioic acid
CID 69301034
2-[(4R,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-6-fluoro-3H-isoindol-1-one
CID 87772153
(1R,4S,17R)-5-prop-2-enyl-12-oxa-5-azapentacyclo[9.6.1.01,13.04,17.07,18]octadeca-7(18),8,10-triene-10,14,17-triol
CID 88982990
2-[(4S,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 58603865
(4R,4aS,7S,12bS)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 46782421
(4aR,7R,7aS,12bR)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 58012684

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R,6S,9S,10R)-6,13-dihydroxy-16-methyl-4-prop-2-enyl-11-oxa-4-azapentacyclo[8.7.0.01,6.02,5.012,17]heptadeca-12,14,16-trien-9-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[(1S,5R,6S,9S,10R)-6,13-dihydroxy-16-methyl-4-prop-2-enyl-11-oxa-4-azapentacyclo[8.7.0.01,6.02,5.012,17]heptadeca-12,14,16-trien-9-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione (CID 89302605) is 2-[(1S,5R,6S,9S,10R)-6,13-dihydroxy-16-methyl-4-prop-2-enyl-11-oxa-4-azapentacyclo[8.7.0.01,6.02,5.012,17]heptadeca-12,14,16-trien-9-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[(1S,5R,6S,9S,10R)-6,13-dihydroxy-16-methyl-4-prop-2-enyl-11-oxa-4-azapentacyclo[8.7.0.01,6.02,5.012,17]heptadeca-12,14,16-trien-9-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[(1S,5R,6S,9S,10R)-6,13-dihydroxy-16-methyl-4-prop-2-enyl-11-oxa-4-azapentacyclo[8.7.0.01,6.02,5.012,17]heptadeca-12,14,16-trien-9-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione is C=CCN1CC2[C@@H]1[C@]1(O)CC[C@H](N3C(=O)C4=C(CCCC4)C3=O)[C@@H]3Oc4c(O)ccc(C)c4[C@@]231.
What is the InChIKey of 2-[(1S,5R,6S,9S,10R)-6,13-dihydroxy-16-methyl-4-prop-2-enyl-11-oxa-4-azapentacyclo[8.7.0.01,6.02,5.012,17]heptadeca-12,14,16-trien-9-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The InChIKey is GGBQOINWPYGOOV-NUSSFYRTSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-3-12-28-13-17-22(28)26(33)11-10-18(29-24(31)15-6-4-5-7-16(15)25(29)32)23-27(17,26)20-14(2)8-9-19(30)21(20)34-23/h3,8-9,17-18,22-23,30,33H,1,4-7,10-13H2,2H3/t17?,18-,22+,23-,26+,27-/m0/s1.
What are the key properties of 2-[(1S,5R,6S,9S,10R)-6,13-dihydroxy-16-methyl-4-prop-2-enyl-11-oxa-4-azapentacyclo[8.7.0.01,6.02,5.012,17]heptadeca-12,14,16-trien-9-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
2-[(1S,5R,6S,9S,10R)-6,13-dihydroxy-16-methyl-4-prop-2-enyl-11-oxa-4-azapentacyclo[8.7.0.01,6.02,5.012,17]heptadeca-12,14,16-trien-9-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione has a molecular weight of 462.55 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R,6S,9S,10R)-6,13-dihydroxy-16-methyl-4-prop-2-enyl-11-oxa-4-azapentacyclo[8.7.0.01,6.02,5.012,17]heptadeca-12,14,16-trien-9-yl]-4,5,6,7-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 89302605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).