[(1S,2S,3R,4R,5R,8S,9S,11R,14S,17R)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate

About [(1S,2S,3R,4R,5R,8S,9S,11R,14S,17R)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate

[(1S,2S,3R,4R,5R,8S,9S,11R,14S,17R)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate (PubChem CID 163191648) has the molecular formula C28H38O11 and a molecular weight of 550.60 g/mol. Its IUPAC name is [(1S,2S,3R,4R,5R,8S,9S,11R,14S,17R)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate.

Molecular Properties

Compound Name	[(1S,2S,3R,4R,5R,8S,9S,11R,14S,17R)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate
PubChem CID	163191648
Molecular Formula	C28H38O11
Molecular Weight	550.60 g/mol
Exact Mass	550.24
IUPAC Name	[(1S,2S,3R,4R,5R,8S,9S,11R,14S,17R)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate
SMILES	CCCC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)C=C[C@@H](O)[C@](C)(O)[C@H]2[C@H](OC(C)=O)[C@]23O[C@@]2(C)C(=O)O[C@H]3C=C1C
InChI	InChI=1S/C28H38O11/c1-8-9-21(32)37-17-13-19(35-15(3)29)25(5)11-10-18(31)26(6,34)22(25)23(36-16(4)30)28-20(12-14(17)2)38-24(33)27(28,7)39-28/h10-12,17-20,22-23,31,34H,8-9,13H2,1-7H3/t17-,18-,19+,20+,22+,23+,25-,26+,27+,28+/m1/s1
InChIKey	HAQVZQHBSNIEQX-RINJOUJYSA-N
XLogP	1.67
TPSA	158.19 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	5
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.60
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R,5R,8S,9S,11R,14S,17R)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate?

The IUPAC name of [(1S,2S,3R,4R,5R,8S,9S,11R,14S,17R)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate (CID 163191648) is [(1S,2S,3R,4R,5R,8S,9S,11R,14S,17R)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate.

What is the SMILES notation for [(1S,2S,3R,4R,5R,8S,9S,11R,14S,17R)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate?

The canonical SMILES for [(1S,2S,3R,4R,5R,8S,9S,11R,14S,17R)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate is CCCC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)C=C[C@@H](O)[C@](C)(O)[C@H]2[C@H](OC(C)=O)[C@]23O[C@@]2(C)C(=O)O[C@H]3C=C1C.

What is the InChIKey of [(1S,2S,3R,4R,5R,8S,9S,11R,14S,17R)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate?

The InChIKey is HAQVZQHBSNIEQX-RINJOUJYSA-N. The full InChI is InChI=1S/C28H38O11/c1-8-9-21(32)37-17-13-19(35-15(3)29)25(5)11-10-18(31)26(6,34)22(25)23(36-16(4)30)28-20(12-14(17)2)38-24(33)27(28,7)39-28/h10-12,17-20,22-23,31,34H,8-9,13H2,1-7H3/t17-,18-,19+,20+,22+,23+,25-,26+,27+,28+/m1/s1.

What are the key properties of [(1S,2S,3R,4R,5R,8S,9S,11R,14S,17R)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate?

[(1S,2S,3R,4R,5R,8S,9S,11R,14S,17R)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate has a molecular weight of 550.60 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4R,5R,8S,9S,11R,14S,17R)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate is sourced from PubChem (CID 163191648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).