(5E,7E)-1,2-dihydroxy-7-[(1S,12S,13R,14R)-13-(hydroxymethyl)-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]nona-5,7-dien-4-one

C26H34N2O4 — CID 102045941

IUPAC(5E,7E)-1,2-dihydroxy-7-[(1S,12S,13R,14R)-13-(hydroxymethyl)-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]nona-5,7-dien-4-one
SMILESC/C=C(\C=C\C(=O)CC(O)CO)[C@@H]1C[C@H]2c3c(c4ccccc4n3C)C[C@@H]([C@@H]1CO)N2C
InChIInChI=1S/C26H34N2O4/c1-4-16(9-10-17(31)11-18(32)14-29)20-12-25-26-21(13-24(27(25)2)22(20)15-30)19-7-5-6-8-23(19)28(26)3/h4-10,18,20,22,24-25,29-30,32H,11-15H2,1-3H3/b10-9+,16-4+/t18?,20-,22+,24-,25-/m0/s1
InChIKeyPQVVPMLDHQVSFM-CLARFEHXSA-N
MW438.57 g/mol
LogP2.52
Rot. Bonds7

About (5E,7E)-1,2-dihydroxy-7-[(1S,12S,13R,14R)-13-(hydroxymethyl)-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]nona-5,7-dien-4-one

(5E,7E)-1,2-dihydroxy-7-[(1S,12S,13R,14R)-13-(hydroxymethyl)-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]nona-5,7-dien-4-one (PubChem CID 102045941) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is (5E,7E)-1,2-dihydroxy-7-[(1S,12S,13R,14R)-13-(hydroxymethyl)-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]nona-5,7-dien-4-one.

Molecular Properties

Compound Name(5E,7E)-1,2-dihydroxy-7-[(1S,12S,13R,14R)-13-(hydroxymethyl)-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]nona-5,7-dien-4-one
PubChem CID102045941
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name(5E,7E)-1,2-dihydroxy-7-[(1S,12S,13R,14R)-13-(hydroxymethyl)-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]nona-5,7-dien-4-one
SMILESC/C=C(\C=C\C(=O)CC(O)CO)[C@@H]1C[C@H]2c3c(c4ccccc4n3C)C[C@@H]([C@@H]1CO)N2C
InChIInChI=1S/C26H34N2O4/c1-4-16(9-10-17(31)11-18(32)14-29)20-12-25-26-21(13-24(27(25)2)22(20)15-30)19-7-5-6-8-23(19)28(26)3/h4-10,18,20,22,24-25,29-30,32H,11-15H2,1-3H3/b10-9+,16-4+/t18?,20-,22+,24-,25-/m0/s1
InChIKeyPQVVPMLDHQVSFM-CLARFEHXSA-N
XLogP2.52
TPSA85.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (5E,7E)-1,2-dihydroxy-7-[(1S,12S,13R,14R)-13-(hydroxymethyl)-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]nona-5,7-dien-4-one with MolForge

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Related Compounds

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3-[(1R,12R,13S,14S)-3,16-dimethyl-13-[tri(propan-2-yl)silyloxymethyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]but-3-en-2-one
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3-[(1S,12S,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]but-3-en-2-one
CID 11048684
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CID 162825384
1-[(1S,12S,13R,18R)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]ethanone
CID 162849765
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[(1R,2R,5S,13S,16E,17R,18R,19S,25S,26R,28R)-16-ethylidene-5,11,30,39-tetramethyl-4,6-dioxa-11,14,30,39-tetrazaundecacyclo[26.10.1.113,17.02,26.05,25.07,23.010,22.012,21.014,19.029,37.031,36]tetraconta-7(23),8,10(22),12(21),29(37),31,33,35-octaen-18-yl]methanol
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tert-butyl N-[[(1S,12S,13R,14R)-16-benzyl-14-hydroxy-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-yl]methyl]carbamate
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CID 162831005

Frequently Asked Questions

What is the IUPAC name of (5E,7E)-1,2-dihydroxy-7-[(1S,12S,13R,14R)-13-(hydroxymethyl)-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]nona-5,7-dien-4-one?
The IUPAC name of (5E,7E)-1,2-dihydroxy-7-[(1S,12S,13R,14R)-13-(hydroxymethyl)-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]nona-5,7-dien-4-one (CID 102045941) is (5E,7E)-1,2-dihydroxy-7-[(1S,12S,13R,14R)-13-(hydroxymethyl)-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]nona-5,7-dien-4-one.
What is the SMILES notation for (5E,7E)-1,2-dihydroxy-7-[(1S,12S,13R,14R)-13-(hydroxymethyl)-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]nona-5,7-dien-4-one?
The canonical SMILES for (5E,7E)-1,2-dihydroxy-7-[(1S,12S,13R,14R)-13-(hydroxymethyl)-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]nona-5,7-dien-4-one is C/C=C(\C=C\C(=O)CC(O)CO)[C@@H]1C[C@H]2c3c(c4ccccc4n3C)C[C@@H]([C@@H]1CO)N2C.
What is the InChIKey of (5E,7E)-1,2-dihydroxy-7-[(1S,12S,13R,14R)-13-(hydroxymethyl)-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]nona-5,7-dien-4-one?
The InChIKey is PQVVPMLDHQVSFM-CLARFEHXSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-4-16(9-10-17(31)11-18(32)14-29)20-12-25-26-21(13-24(27(25)2)22(20)15-30)19-7-5-6-8-23(19)28(26)3/h4-10,18,20,22,24-25,29-30,32H,11-15H2,1-3H3/b10-9+,16-4+/t18?,20-,22+,24-,25-/m0/s1.
What are the key properties of (5E,7E)-1,2-dihydroxy-7-[(1S,12S,13R,14R)-13-(hydroxymethyl)-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]nona-5,7-dien-4-one?
(5E,7E)-1,2-dihydroxy-7-[(1S,12S,13R,14R)-13-(hydroxymethyl)-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]nona-5,7-dien-4-one has a molecular weight of 438.57 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7E)-1,2-dihydroxy-7-[(1S,12S,13R,14R)-13-(hydroxymethyl)-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]nona-5,7-dien-4-one is sourced from PubChem (CID 102045941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).