(2R,4S,6S,7S,9Z,12S)-6,7,16-trihydroxy-12-methyl-18-(4-morpholin-4-ylbutoxy)-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione

C26H35NO9 — CID 58623820

IUPAC(2R,4S,6S,7S,9Z,12S)-6,7,16-trihydroxy-12-methyl-18-(4-morpholin-4-ylbutoxy)-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione
SMILESC[C@H]1C/C=C\C(=O)[C@@H](O)[C@@H](O)C[C@@H]2O[C@@H]2c2cc(OCCCCN3CCOCC3)cc(O)c2C(=O)O1
InChIInChI=1S/C26H35NO9/c1-16-5-4-6-19(28)24(31)21(30)15-22-25(36-22)18-13-17(14-20(29)23(18)26(32)35-16)34-10-3-2-7-27-8-11-33-12-9-27/h4,6,13-14,16,21-22,24-25,29-31H,2-3,5,7-12,15H2,1H3/b6-4-/t16-,21-,22-,24+,25+/m0/s1
InChIKeyCDVDNJPVRLJFSY-QFDFUMSOSA-N
MW505.56 g/mol
LogP1.51
Rot. Bonds6

About (2R,4S,6S,7S,9Z,12S)-6,7,16-trihydroxy-12-methyl-18-(4-morpholin-4-ylbutoxy)-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione

(2R,4S,6S,7S,9Z,12S)-6,7,16-trihydroxy-12-methyl-18-(4-morpholin-4-ylbutoxy)-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione (PubChem CID 58623820) has the molecular formula C26H35NO9 and a molecular weight of 505.56 g/mol. Its IUPAC name is (2R,4S,6S,7S,9Z,12S)-6,7,16-trihydroxy-12-methyl-18-(4-morpholin-4-ylbutoxy)-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione.

Molecular Properties

Compound Name(2R,4S,6S,7S,9Z,12S)-6,7,16-trihydroxy-12-methyl-18-(4-morpholin-4-ylbutoxy)-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione
PubChem CID58623820
Molecular FormulaC26H35NO9
Molecular Weight505.56 g/mol
Exact Mass505.23
IUPAC Name(2R,4S,6S,7S,9Z,12S)-6,7,16-trihydroxy-12-methyl-18-(4-morpholin-4-ylbutoxy)-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione
SMILESC[C@H]1C/C=C\C(=O)[C@@H](O)[C@@H](O)C[C@@H]2O[C@@H]2c2cc(OCCCCN3CCOCC3)cc(O)c2C(=O)O1
InChIInChI=1S/C26H35NO9/c1-16-5-4-6-19(28)24(31)21(30)15-22-25(36-22)18-13-17(14-20(29)23(18)26(32)35-16)34-10-3-2-7-27-8-11-33-12-9-27/h4,6,13-14,16,21-22,24-25,29-31H,2-3,5,7-12,15H2,1H3/b6-4-/t16-,21-,22-,24+,25+/m0/s1
InChIKeyCDVDNJPVRLJFSY-QFDFUMSOSA-N
XLogP1.51
TPSA138.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.56
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2R,4S,6S,7S,9Z,12S)-6,7,16-trihydroxy-12-methyl-18-(4-morpholin-4-ylbutoxy)-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione with MolForge

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Related Compounds

(2S,4S,6S,7S,9Z,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione
CID 154584061
(2R,4R,6S,7S,9E,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione
CID 11728572
(6S,7S,9Z,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-13-oxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione
CID 59466773
(4R,5S,6S,8Z,11R)-4,5,6,15,17-pentahydroxy-11-methyl-2,12-dioxabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraene-7,13-dione
CID 44597574
(4S,6E,9R,10R)-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 156580487
sulfane;(6Z,9S,10S,12E)-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 134694197
(4S,5R,6Z,12E)-9,10,18-trihydroxy-16-(2-imidazol-1-ylethoxy)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 59467250
(4S,5R,6Z,9S,10S,12E)-16-[2-(dimethylamino)ethoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 46888689
(4R,6E,8S,10E)-16,18-dihydroxy-12-imino-4-methyl-8-(2-morpholin-4-yl-2-oxoethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 121367041
(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-[4-(1H-imidazol-2-yl)butoxy]-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 58304964
(4S,6Z,9S,10S)-9,10,18-trihydroxy-4,16-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione
CID 58373428
2-(4-morpholin-4-ylbutoxy)phenol
CID 10214621

Frequently Asked Questions

What is the IUPAC name of (2R,4S,6S,7S,9Z,12S)-6,7,16-trihydroxy-12-methyl-18-(4-morpholin-4-ylbutoxy)-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione?
The IUPAC name of (2R,4S,6S,7S,9Z,12S)-6,7,16-trihydroxy-12-methyl-18-(4-morpholin-4-ylbutoxy)-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione (CID 58623820) is (2R,4S,6S,7S,9Z,12S)-6,7,16-trihydroxy-12-methyl-18-(4-morpholin-4-ylbutoxy)-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione.
What is the SMILES notation for (2R,4S,6S,7S,9Z,12S)-6,7,16-trihydroxy-12-methyl-18-(4-morpholin-4-ylbutoxy)-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione?
The canonical SMILES for (2R,4S,6S,7S,9Z,12S)-6,7,16-trihydroxy-12-methyl-18-(4-morpholin-4-ylbutoxy)-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione is C[C@H]1C/C=C\C(=O)[C@@H](O)[C@@H](O)C[C@@H]2O[C@@H]2c2cc(OCCCCN3CCOCC3)cc(O)c2C(=O)O1.
What is the InChIKey of (2R,4S,6S,7S,9Z,12S)-6,7,16-trihydroxy-12-methyl-18-(4-morpholin-4-ylbutoxy)-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione?
The InChIKey is CDVDNJPVRLJFSY-QFDFUMSOSA-N. The full InChI is InChI=1S/C26H35NO9/c1-16-5-4-6-19(28)24(31)21(30)15-22-25(36-22)18-13-17(14-20(29)23(18)26(32)35-16)34-10-3-2-7-27-8-11-33-12-9-27/h4,6,13-14,16,21-22,24-25,29-31H,2-3,5,7-12,15H2,1H3/b6-4-/t16-,21-,22-,24+,25+/m0/s1.
What are the key properties of (2R,4S,6S,7S,9Z,12S)-6,7,16-trihydroxy-12-methyl-18-(4-morpholin-4-ylbutoxy)-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione?
(2R,4S,6S,7S,9Z,12S)-6,7,16-trihydroxy-12-methyl-18-(4-morpholin-4-ylbutoxy)-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione has a molecular weight of 505.56 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,6S,7S,9Z,12S)-6,7,16-trihydroxy-12-methyl-18-(4-morpholin-4-ylbutoxy)-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione is sourced from PubChem (CID 58623820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).