[(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-methylidene-5-(2-oxo-2-prop-2-enoxyethylidene)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate — IUPAC name, SMILES, InChIKey & properties

Name: [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-methylidene-5-(2-oxo-2-prop-2-enoxyethylidene)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-methylidene-5-(2-oxo-2-prop-2-enoxyethylidene)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate

[(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-methylidene-5-(2-oxo-2-prop-2-enoxyethylidene)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate (PubChem CID 165084278) has the molecular formula C50H72O16 and a molecular weight of 929.11 g/mol. Its IUPAC name is [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-methylidene-5-(2-oxo-2-prop-2-enoxyethylidene)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate.

Molecular Properties

Compound Name	[(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-methylidene-5-(2-oxo-2-prop-2-enoxyethylidene)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate
PubChem CID	165084278
Molecular Formula	C50H72O16
Molecular Weight	929.11 g/mol
Exact Mass	928.48
IUPAC Name	[(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-methylidene-5-(2-oxo-2-prop-2-enoxyethylidene)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate
SMILES	C=CCOC(=O)/C=C1/C[C@H]2C[C@]3(O)O[C@H](CC(O)CC(=C)O[C@@H]([C@@H](C)O)C[C@@H]4C/C(=C\C(=O)OC)[C@H](OC(=O)/C=C/C=C/CCC)[C@@](O)(O4)C(C)(C)/C=C/[C@@H](C1)O2)C[C@H](OC(C)=O)C3(C)C
InChI	InChI=1S/C50H72O16/c1-11-13-14-15-16-17-43(54)64-46-35(26-44(55)59-10)25-38-28-41(32(4)51)61-31(3)21-36(53)27-39-29-42(62-33(5)52)48(8,9)49(57,65-39)30-40-23-34(24-45(56)60-20-12-2)22-37(63-40)18-19-47(6,7)50(46,58)66-38/h12,14-19,24,26,32,36-42,46,51,53,57-58H,2-3,11,13,20-23,25,27-30H2,1,4-10H3/b15-14+,17-16+,19-18+,34-24+,35-26+/t32-,36?,37+,38+,39-,40+,41-,42+,46+,49+,50-/m1/s1
InChIKey	DJBKUGTWMFVQBG-KKRIQODDSA-N
XLogP	5.82
TPSA	223.04 Å²
H-Bond Donors	4
H-Bond Acceptors	16
Rotatable Bonds	11
Heavy Atoms	66
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.11
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-methylidene-5-(2-oxo-2-prop-2-enoxyethylidene)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-methylidene-5-(2-oxo-2-prop-2-enoxyethylidene)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate?

The IUPAC name of [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-methylidene-5-(2-oxo-2-prop-2-enoxyethylidene)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate (CID 165084278) is [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-methylidene-5-(2-oxo-2-prop-2-enoxyethylidene)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate.

What is the SMILES notation for [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-methylidene-5-(2-oxo-2-prop-2-enoxyethylidene)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate?

The canonical SMILES for [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-methylidene-5-(2-oxo-2-prop-2-enoxyethylidene)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate is C=CCOC(=O)/C=C1/C[C@H]2C[C@]3(O)O[C@H](CC(O)CC(=C)O[C@@H]([C@@H](C)O)C[C@@H]4C/C(=C\C(=O)OC)[C@H](OC(=O)/C=C/C=C/CCC)[C@@](O)(O4)C(C)(C)/C=C/[C@@H](C1)O2)C[C@H](OC(C)=O)C3(C)C.

What is the InChIKey of [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-methylidene-5-(2-oxo-2-prop-2-enoxyethylidene)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate?

The InChIKey is DJBKUGTWMFVQBG-KKRIQODDSA-N. The full InChI is InChI=1S/C50H72O16/c1-11-13-14-15-16-17-43(54)64-46-35(26-44(55)59-10)25-38-28-41(32(4)51)61-31(3)21-36(53)27-39-29-42(62-33(5)52)48(8,9)49(57,65-39)30-40-23-34(24-45(56)60-20-12-2)22-37(63-40)18-19-47(6,7)50(46,58)66-38/h12,14-19,24,26,32,36-42,46,51,53,57-58H,2-3,11,13,20-23,25,27-30H2,1,4-10H3/b15-14+,17-16+,19-18+,34-24+,35-26+/t32-,36?,37+,38+,39-,40+,41-,42+,46+,49+,50-/m1/s1.

What are the key properties of [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-methylidene-5-(2-oxo-2-prop-2-enoxyethylidene)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate?

Where does this data come from?

All data for [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-methylidene-5-(2-oxo-2-prop-2-enoxyethylidene)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate is sourced from PubChem (CID 165084278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).