(5S,9S,11Z,13R,14S)-21-(3-hydroxypropyl)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione

C27H36O8 — CID 157219590

IUPAC(5S,9S,11Z,13R,14S)-21-(3-hydroxypropyl)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione
SMILESCOCOc1ccc(CCCO)c2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(=O)[C@H]1OC(C)(C)O[C@H]1CC=C2
InChIInChI=1S/C27H36O8/c1-17-11-13-21(29)25-23(34-27(3,4)35-25)10-6-9-20-19(8-7-15-28)12-14-22(32-16-31-5)24(20)26(30)33-18(17)2/h6,9,11-14,17-18,23,25,28H,7-8,10,15-16H2,1-5H3/b9-6?,13-11-/t17-,18+,23+,25-/m1/s1
InChIKeyNLTRENGPPVNUFU-UDKLTSMQSA-N
MW488.58 g/mol
LogP3.84
Rot. Bonds6

About (5S,9S,11Z,13R,14S)-21-(3-hydroxypropyl)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione

(5S,9S,11Z,13R,14S)-21-(3-hydroxypropyl)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione (PubChem CID 157219590) has the molecular formula C27H36O8 and a molecular weight of 488.58 g/mol. Its IUPAC name is (5S,9S,11Z,13R,14S)-21-(3-hydroxypropyl)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione.

Molecular Properties

Compound Name(5S,9S,11Z,13R,14S)-21-(3-hydroxypropyl)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione
PubChem CID157219590
Molecular FormulaC27H36O8
Molecular Weight488.58 g/mol
Exact Mass488.24
IUPAC Name(5S,9S,11Z,13R,14S)-21-(3-hydroxypropyl)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione
SMILESCOCOc1ccc(CCCO)c2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(=O)[C@H]1OC(C)(C)O[C@H]1CC=C2
InChIInChI=1S/C27H36O8/c1-17-11-13-21(29)25-23(34-27(3,4)35-25)10-6-9-20-19(8-7-15-28)12-14-22(32-16-31-5)24(20)26(30)33-18(17)2/h6,9,11-14,17-18,23,25,28H,7-8,10,15-16H2,1-5H3/b9-6?,13-11-/t17-,18+,23+,25-/m1/s1
InChIKeyNLTRENGPPVNUFU-UDKLTSMQSA-N
XLogP3.84
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (5S,9S,11Z,13R,14S)-21-(3-hydroxypropyl)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,9S,11Z,13R,14S)-21-(3-hydroxypropyl)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione?
The IUPAC name of (5S,9S,11Z,13R,14S)-21-(3-hydroxypropyl)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione (CID 157219590) is (5S,9S,11Z,13R,14S)-21-(3-hydroxypropyl)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione.
What is the SMILES notation for (5S,9S,11Z,13R,14S)-21-(3-hydroxypropyl)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione?
The canonical SMILES for (5S,9S,11Z,13R,14S)-21-(3-hydroxypropyl)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione is COCOc1ccc(CCCO)c2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(=O)[C@H]1OC(C)(C)O[C@H]1CC=C2.
What is the InChIKey of (5S,9S,11Z,13R,14S)-21-(3-hydroxypropyl)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione?
The InChIKey is NLTRENGPPVNUFU-UDKLTSMQSA-N. The full InChI is InChI=1S/C27H36O8/c1-17-11-13-21(29)25-23(34-27(3,4)35-25)10-6-9-20-19(8-7-15-28)12-14-22(32-16-31-5)24(20)26(30)33-18(17)2/h6,9,11-14,17-18,23,25,28H,7-8,10,15-16H2,1-5H3/b9-6?,13-11-/t17-,18+,23+,25-/m1/s1.
What are the key properties of (5S,9S,11Z,13R,14S)-21-(3-hydroxypropyl)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione?
(5S,9S,11Z,13R,14S)-21-(3-hydroxypropyl)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione has a molecular weight of 488.58 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S,11Z,13R,14S)-21-(3-hydroxypropyl)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione is sourced from PubChem (CID 157219590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).