(1R,2E,4S,5R,6S,7S,9R,10E,12E,14E,16S,17S,18S,19R,21S,24S)-5,6,7,9,19-pentahydroxy-4,14,21-trimethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one

C28H39NO6 — CID 139591095

IUPAC(1R,2E,4S,5R,6S,7S,9R,10E,12E,14E,16S,17S,18S,19R,21S,24S)-5,6,7,9,19-pentahydroxy-4,14,21-trimethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one
SMILESCC1=C\[C@H]2[C@@H]3[C@H]4[C@H](O)C[C@H](C)N4C(=O)[C@H]3C=C[C@H]2/C=C/[C@H](C)[C@@H](O)[C@@H](O)[C@@H](O)C[C@@H](O)/C=C\C=C\1
InChIInChI=1S/C28H39NO6/c1-15-6-4-5-7-19(30)14-23(32)27(34)26(33)16(2)8-9-18-10-11-20-24(21(18)12-15)25-22(31)13-17(3)29(25)28(20)35/h4-12,16-27,30-34H,13-14H2,1-3H3/b6-4+,7-5+,9-8+,15-12+/t16-,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m0/s1
InChIKeySNZRFPDICOBLLA-VPPVLIERSA-N
MW485.62 g/mol
LogP1.48
Rot. Bonds

About (1R,2E,4S,5R,6S,7S,9R,10E,12E,14E,16S,17S,18S,19R,21S,24S)-5,6,7,9,19-pentahydroxy-4,14,21-trimethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one

(1R,2E,4S,5R,6S,7S,9R,10E,12E,14E,16S,17S,18S,19R,21S,24S)-5,6,7,9,19-pentahydroxy-4,14,21-trimethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one (PubChem CID 139591095) has the molecular formula C28H39NO6 and a molecular weight of 485.62 g/mol. Its IUPAC name is (1R,2E,4S,5R,6S,7S,9R,10E,12E,14E,16S,17S,18S,19R,21S,24S)-5,6,7,9,19-pentahydroxy-4,14,21-trimethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one.

Molecular Properties

Compound Name(1R,2E,4S,5R,6S,7S,9R,10E,12E,14E,16S,17S,18S,19R,21S,24S)-5,6,7,9,19-pentahydroxy-4,14,21-trimethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one
PubChem CID139591095
Molecular FormulaC28H39NO6
Molecular Weight485.62 g/mol
Exact Mass485.28
IUPAC Name(1R,2E,4S,5R,6S,7S,9R,10E,12E,14E,16S,17S,18S,19R,21S,24S)-5,6,7,9,19-pentahydroxy-4,14,21-trimethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one
SMILESCC1=C\[C@H]2[C@@H]3[C@H]4[C@H](O)C[C@H](C)N4C(=O)[C@H]3C=C[C@H]2/C=C/[C@H](C)[C@@H](O)[C@@H](O)[C@@H](O)C[C@@H](O)/C=C\C=C\1
InChIInChI=1S/C28H39NO6/c1-15-6-4-5-7-19(30)14-23(32)27(34)26(33)16(2)8-9-18-10-11-20-24(21(18)12-15)25-22(31)13-17(3)29(25)28(20)35/h4-12,16-27,30-34H,13-14H2,1-3H3/b6-4+,7-5+,9-8+,15-12+/t16-,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m0/s1
InChIKeySNZRFPDICOBLLA-VPPVLIERSA-N
XLogP1.48
TPSA121.46 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.62
LogP ≤ 51.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2E,4S,5R,6S,7S,9R,10E,12E,14E,16S,17S,18S,19R,21S,24S)-5,6,7,9,19-pentahydroxy-4,14,21-trimethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2E,4S,5R,6S,7S,9R,10E,12E,14E,16S,17S,18S,19R,21S,24S)-5,6,7,9,19-pentahydroxy-4,14,21-trimethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one?
The IUPAC name of (1R,2E,4S,5R,6S,7S,9R,10E,12E,14E,16S,17S,18S,19R,21S,24S)-5,6,7,9,19-pentahydroxy-4,14,21-trimethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one (CID 139591095) is (1R,2E,4S,5R,6S,7S,9R,10E,12E,14E,16S,17S,18S,19R,21S,24S)-5,6,7,9,19-pentahydroxy-4,14,21-trimethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one.
What is the SMILES notation for (1R,2E,4S,5R,6S,7S,9R,10E,12E,14E,16S,17S,18S,19R,21S,24S)-5,6,7,9,19-pentahydroxy-4,14,21-trimethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one?
The canonical SMILES for (1R,2E,4S,5R,6S,7S,9R,10E,12E,14E,16S,17S,18S,19R,21S,24S)-5,6,7,9,19-pentahydroxy-4,14,21-trimethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one is CC1=C\[C@H]2[C@@H]3[C@H]4[C@H](O)C[C@H](C)N4C(=O)[C@H]3C=C[C@H]2/C=C/[C@H](C)[C@@H](O)[C@@H](O)[C@@H](O)C[C@@H](O)/C=C\C=C\1.
What is the InChIKey of (1R,2E,4S,5R,6S,7S,9R,10E,12E,14E,16S,17S,18S,19R,21S,24S)-5,6,7,9,19-pentahydroxy-4,14,21-trimethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one?
The InChIKey is SNZRFPDICOBLLA-VPPVLIERSA-N. The full InChI is InChI=1S/C28H39NO6/c1-15-6-4-5-7-19(30)14-23(32)27(34)26(33)16(2)8-9-18-10-11-20-24(21(18)12-15)25-22(31)13-17(3)29(25)28(20)35/h4-12,16-27,30-34H,13-14H2,1-3H3/b6-4+,7-5+,9-8+,15-12+/t16-,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m0/s1.
What are the key properties of (1R,2E,4S,5R,6S,7S,9R,10E,12E,14E,16S,17S,18S,19R,21S,24S)-5,6,7,9,19-pentahydroxy-4,14,21-trimethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one?
(1R,2E,4S,5R,6S,7S,9R,10E,12E,14E,16S,17S,18S,19R,21S,24S)-5,6,7,9,19-pentahydroxy-4,14,21-trimethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one has a molecular weight of 485.62 g/mol, XLogP of 1.48, 0 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,4S,5R,6S,7S,9R,10E,12E,14E,16S,17S,18S,19R,21S,24S)-5,6,7,9,19-pentahydroxy-4,14,21-trimethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one is sourced from PubChem (CID 139591095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).