(1S,4R,7R,8S,9S,10E,14S,17R,19S,20R)-7,8,19-trihydroxy-2,10-dimethyl-17-octa-2,4-dienyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one

C29H39NO4 — CID 162863083

IUPAC(1S,4R,7R,8S,9S,10E,14S,17R,19S,20R)-7,8,19-trihydroxy-2,10-dimethyl-17-octa-2,4-dienyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one
SMILESCCCC=CC=CC[C@@H]1C[C@H](O)[C@H]2[C@@H]3C(C)=C[C@H]4C=C[C@@H](O)[C@@H](O)[C@@H]4/C(C)=C/C=C[C@@H]3C(=O)N12
InChIInChI=1S/C29H39NO4/c1-4-5-6-7-8-9-12-21-17-24(32)27-26-19(3)16-20-14-15-23(31)28(33)25(20)18(2)11-10-13-22(26)29(34)30(21)27/h6-11,13-16,20-28,31-33H,4-5,12,17H2,1-3H3/b7-6?,9-8?,13-10?,18-11+,19-16?/t20-,21-,22+,23-,24+,25-,26-,27+,28-/m1/s1
InChIKeyAPYNVIXJDXCVNV-MLOHZCOMSA-N
MW465.63 g/mol
LogP3.85
Rot. Bonds5

About (1S,4R,7R,8S,9S,10E,14S,17R,19S,20R)-7,8,19-trihydroxy-2,10-dimethyl-17-octa-2,4-dienyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one

(1S,4R,7R,8S,9S,10E,14S,17R,19S,20R)-7,8,19-trihydroxy-2,10-dimethyl-17-octa-2,4-dienyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one (PubChem CID 162863083) has the molecular formula C29H39NO4 and a molecular weight of 465.63 g/mol. Its IUPAC name is (1S,4R,7R,8S,9S,10E,14S,17R,19S,20R)-7,8,19-trihydroxy-2,10-dimethyl-17-octa-2,4-dienyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one.

Molecular Properties

Compound Name(1S,4R,7R,8S,9S,10E,14S,17R,19S,20R)-7,8,19-trihydroxy-2,10-dimethyl-17-octa-2,4-dienyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one
PubChem CID162863083
Molecular FormulaC29H39NO4
Molecular Weight465.63 g/mol
Exact Mass465.29
IUPAC Name(1S,4R,7R,8S,9S,10E,14S,17R,19S,20R)-7,8,19-trihydroxy-2,10-dimethyl-17-octa-2,4-dienyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one
SMILESCCCC=CC=CC[C@@H]1C[C@H](O)[C@H]2[C@@H]3C(C)=C[C@H]4C=C[C@@H](O)[C@@H](O)[C@@H]4/C(C)=C/C=C[C@@H]3C(=O)N12
InChIInChI=1S/C29H39NO4/c1-4-5-6-7-8-9-12-21-17-24(32)27-26-19(3)16-20-14-15-23(31)28(33)25(20)18(2)11-10-13-22(26)29(34)30(21)27/h6-11,13-16,20-28,31-33H,4-5,12,17H2,1-3H3/b7-6?,9-8?,13-10?,18-11+,19-16?/t20-,21-,22+,23-,24+,25-,26-,27+,28-/m1/s1
InChIKeyAPYNVIXJDXCVNV-MLOHZCOMSA-N
XLogP3.85
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.63
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4R,7R,8S,9S,10E,14S,17R,19S,20R)-7,8,19-trihydroxy-2,10-dimethyl-17-octa-2,4-dienyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one with MolForge

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Related Compounds

Heronamide A
CID 132531201
(1S,4R,7R,8S,9S,10E,12Z,14S,17R,19S,20R)-17-[(2E,4E)-hexa-2,4-dienyl]-7,8,19-trihydroxy-2,10-dimethyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one
CID 76335694
(1S,2E,4R,7R,8S,9S,10E,12Z,14S,17R,19S,20S)-17-[(E)-hex-2-enyl]-7,8,19,20-tetrahydroxy-2,10-dimethyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one
CID 134149880
Heronamide D
CID 139586314
Mirilactam C
CID 146684240
Lobosamide D
CID 162369618
(1R,2E,4S,5R,6R,7S,9R,10Z,16S,17R,18S,19R,21S,24S)-5,6,7,9,19-pentahydroxy-4,14,16,21-tetramethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one
CID 170988216
(1S,2E,4R,7R,8S,9S,10E,12Z,14S,17R,19S,20R)-17-[(2E,4E)-hexa-2,4-dienyl]-7,8,19-trihydroxy-2,10-dimethyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one
CID 132531202
(1S,2S,3R,4S,6R,9S,12S,13E,15S,16R,17Z,19E)-6-[(2E,4E)-hexa-2,4-dienyl]-4,15,16-trihydroxy-1,13-dimethyl-7-azatetracyclo[10.8.0.02,9.03,7]icosa-10,13,17,19-tetraen-8-one
CID 166441860
Dracolactam A
CID 139591095
(1S,4R,7R,8S,9S,14S,17R,19S,20R)-7,8,19-trihydroxy-2,10-dimethyl-17-[(2E,4E)-octa-2,4-dienyl]-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one
CID 172013781
(1R,4S,5R,6S,7S,9R,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 172014604

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7R,8S,9S,10E,14S,17R,19S,20R)-7,8,19-trihydroxy-2,10-dimethyl-17-octa-2,4-dienyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one?
The IUPAC name of (1S,4R,7R,8S,9S,10E,14S,17R,19S,20R)-7,8,19-trihydroxy-2,10-dimethyl-17-octa-2,4-dienyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one (CID 162863083) is (1S,4R,7R,8S,9S,10E,14S,17R,19S,20R)-7,8,19-trihydroxy-2,10-dimethyl-17-octa-2,4-dienyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one.
What is the SMILES notation for (1S,4R,7R,8S,9S,10E,14S,17R,19S,20R)-7,8,19-trihydroxy-2,10-dimethyl-17-octa-2,4-dienyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one?
The canonical SMILES for (1S,4R,7R,8S,9S,10E,14S,17R,19S,20R)-7,8,19-trihydroxy-2,10-dimethyl-17-octa-2,4-dienyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one is CCCC=CC=CC[C@@H]1C[C@H](O)[C@H]2[C@@H]3C(C)=C[C@H]4C=C[C@@H](O)[C@@H](O)[C@@H]4/C(C)=C/C=C[C@@H]3C(=O)N12.
What is the InChIKey of (1S,4R,7R,8S,9S,10E,14S,17R,19S,20R)-7,8,19-trihydroxy-2,10-dimethyl-17-octa-2,4-dienyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one?
The InChIKey is APYNVIXJDXCVNV-MLOHZCOMSA-N. The full InChI is InChI=1S/C29H39NO4/c1-4-5-6-7-8-9-12-21-17-24(32)27-26-19(3)16-20-14-15-23(31)28(33)25(20)18(2)11-10-13-22(26)29(34)30(21)27/h6-11,13-16,20-28,31-33H,4-5,12,17H2,1-3H3/b7-6?,9-8?,13-10?,18-11+,19-16?/t20-,21-,22+,23-,24+,25-,26-,27+,28-/m1/s1.
What are the key properties of (1S,4R,7R,8S,9S,10E,14S,17R,19S,20R)-7,8,19-trihydroxy-2,10-dimethyl-17-octa-2,4-dienyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one?
(1S,4R,7R,8S,9S,10E,14S,17R,19S,20R)-7,8,19-trihydroxy-2,10-dimethyl-17-octa-2,4-dienyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one has a molecular weight of 465.63 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7R,8S,9S,10E,14S,17R,19S,20R)-7,8,19-trihydroxy-2,10-dimethyl-17-octa-2,4-dienyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one is sourced from PubChem (CID 162863083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).