(1R,3S,5E,7E,11S,12R,13S,14S,15R,17S,18S,19S,25R,29E,31E,36R,37S,38S,39R,41S,42R,43S)-3,13,15,17,27,37,39,41-octahydroxy-43-(hydroxymethyl)-19-methoxy-11-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-35-[(2S)-4-[(4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,14,18,30,36,38,42-octamethyl-10,34,49,50-tetraoxatricyclo[43.3.1.121,25]pentaconta-5,7,23,29,31,47-hexaene-9,33-dione

C78H132O20 — CID 58271387

IUPAC(1R,3S,5E,7E,11S,12R,13S,14S,15R,17S,18S,19S,25R,29E,31E,36R,37S,38S,39R,41S,42R,43S)-3,13,15,17,27,37,39,41-octahydroxy-43-(hydroxymethyl)-19-methoxy-11-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-35-[(2S)-4-[(4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,14,18,30,36,38,42-octamethyl-10,34,49,50-tetraoxatricyclo[43.3.1.121,25]pentaconta-5,7,23,29,31,47-hexaene-9,33-dione
SMILESCO[C@H]1CC(CC[C@H](C)C2OC(=O)/C=C/C(C)=C/CC(O)C[C@@H]3C=CCC(C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@H]([C@@H](C)CC[C@H]4C[C@H](OC)C[C@H](C)O4)OC(=O)/C=C/C(C)=C/C[C@H](O)C[C@@H]4C=CCC(C[C@H](CO)[C@@H](C)[C@@H](O)C[C@@H](O)[C@H](C)[C@H](O)[C@H]2C)O4)O3)O[C@@H](C)C1
InChIInChI=1S/C78H132O20/c1-45-22-28-58(80)37-61-19-16-18-60(95-61)36-57(44-79)51(7)68(82)42-70(84)53(9)75(88)55(11)77(47(3)26-30-64-39-66(90-13)34-49(5)93-64)97-73(86)33-25-46(2)23-29-59(81)38-62-20-17-21-63(96-62)41-72(92-15)52(8)69(83)43-71(85)54(10)76(89)56(12)78(98-74(87)32-24-45)48(4)27-31-65-40-67(91-14)35-50(6)94-65/h16-17,19-20,22-25,32-33,47-72,75-85,88-89H,18,21,26-31,34-44H2,1-15H3/b32-24+,33-25+,45-22+,46-23+/t47-,48-,49-,50-,51+,52-,53-,54-,55+,56+,57+,58-,59?,60?,61-,62-,63?,64?,65-,66+,67+,68-,69-,70+,71+,72-,75-,76-,77?,78-/m0/s1
InChIKeyYLWWPIFMDWWLMW-IXAUJRDCSA-N
MW1389.89 g/mol
LogP9.70
Rot. Bonds12

About (1R,3S,5E,7E,11S,12R,13S,14S,15R,17S,18S,19S,25R,29E,31E,36R,37S,38S,39R,41S,42R,43S)-3,13,15,17,27,37,39,41-octahydroxy-43-(hydroxymethyl)-19-methoxy-11-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-35-[(2S)-4-[(4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,14,18,30,36,38,42-octamethyl-10,34,49,50-tetraoxatricyclo[43.3.1.121,25]pentaconta-5,7,23,29,31,47-hexaene-9,33-dione

(1R,3S,5E,7E,11S,12R,13S,14S,15R,17S,18S,19S,25R,29E,31E,36R,37S,38S,39R,41S,42R,43S)-3,13,15,17,27,37,39,41-octahydroxy-43-(hydroxymethyl)-19-methoxy-11-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-35-[(2S)-4-[(4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,14,18,30,36,38,42-octamethyl-10,34,49,50-tetraoxatricyclo[43.3.1.121,25]pentaconta-5,7,23,29,31,47-hexaene-9,33-dione (PubChem CID 58271387) has the molecular formula C78H132O20 and a molecular weight of 1389.89 g/mol. Its IUPAC name is (1R,3S,5E,7E,11S,12R,13S,14S,15R,17S,18S,19S,25R,29E,31E,36R,37S,38S,39R,41S,42R,43S)-3,13,15,17,27,37,39,41-octahydroxy-43-(hydroxymethyl)-19-methoxy-11-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-35-[(2S)-4-[(4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,14,18,30,36,38,42-octamethyl-10,34,49,50-tetraoxatricyclo[43.3.1.121,25]pentaconta-5,7,23,29,31,47-hexaene-9,33-dione.

Molecular Properties

Compound Name(1R,3S,5E,7E,11S,12R,13S,14S,15R,17S,18S,19S,25R,29E,31E,36R,37S,38S,39R,41S,42R,43S)-3,13,15,17,27,37,39,41-octahydroxy-43-(hydroxymethyl)-19-methoxy-11-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-35-[(2S)-4-[(4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,14,18,30,36,38,42-octamethyl-10,34,49,50-tetraoxatricyclo[43.3.1.121,25]pentaconta-5,7,23,29,31,47-hexaene-9,33-dione
PubChem CID58271387
Molecular FormulaC78H132O20
Molecular Weight1389.89 g/mol
Exact Mass1388.93
IUPAC Name(1R,3S,5E,7E,11S,12R,13S,14S,15R,17S,18S,19S,25R,29E,31E,36R,37S,38S,39R,41S,42R,43S)-3,13,15,17,27,37,39,41-octahydroxy-43-(hydroxymethyl)-19-methoxy-11-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-35-[(2S)-4-[(4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,14,18,30,36,38,42-octamethyl-10,34,49,50-tetraoxatricyclo[43.3.1.121,25]pentaconta-5,7,23,29,31,47-hexaene-9,33-dione
SMILESCO[C@H]1CC(CC[C@H](C)C2OC(=O)/C=C/C(C)=C/CC(O)C[C@@H]3C=CCC(C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@H]([C@@H](C)CC[C@H]4C[C@H](OC)C[C@H](C)O4)OC(=O)/C=C/C(C)=C/C[C@H](O)C[C@@H]4C=CCC(C[C@H](CO)[C@@H](C)[C@@H](O)C[C@@H](O)[C@H](C)[C@H](O)[C@H]2C)O4)O3)O[C@@H](C)C1
InChIInChI=1S/C78H132O20/c1-45-22-28-58(80)37-61-19-16-18-60(95-61)36-57(44-79)51(7)68(82)42-70(84)53(9)75(88)55(11)77(47(3)26-30-64-39-66(90-13)34-49(5)93-64)97-73(86)33-25-46(2)23-29-59(81)38-62-20-17-21-63(96-62)41-72(92-15)52(8)69(83)43-71(85)54(10)76(89)56(12)78(98-74(87)32-24-45)48(4)27-31-65-40-67(91-14)35-50(6)94-65/h16-17,19-20,22-25,32-33,47-72,75-85,88-89H,18,21,26-31,34-44H2,1-15H3/b32-24+,33-25+,45-22+,46-23+/t47-,48-,49-,50-,51+,52-,53-,54-,55+,56+,57+,58-,59?,60?,61-,62-,63?,64?,65-,66+,67+,68-,69-,70+,71+,72-,75-,76-,77?,78-/m0/s1
InChIKeyYLWWPIFMDWWLMW-IXAUJRDCSA-N
XLogP9.70
TPSA299.28 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001389.89
LogP ≤ 59.70
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3S,5E,7E,11S,12R,13S,14S,15R,17S,18S,19S,25R,29E,31E,36R,37S,38S,39R,41S,42R,43S)-3,13,15,17,27,37,39,41-octahydroxy-43-(hydroxymethyl)-19-methoxy-11-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-35-[(2S)-4-[(4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,14,18,30,36,38,42-octamethyl-10,34,49,50-tetraoxatricyclo[43.3.1.121,25]pentaconta-5,7,23,29,31,47-hexaene-9,33-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5E,7E,11S,12R,13S,14S,15R,17S,18S,19S,25R,29E,31E,36R,37S,38S,39R,41S,42R,43S)-3,13,15,17,27,37,39,41-octahydroxy-43-(hydroxymethyl)-19-methoxy-11-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-35-[(2S)-4-[(4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,14,18,30,36,38,42-octamethyl-10,34,49,50-tetraoxatricyclo[43.3.1.121,25]pentaconta-5,7,23,29,31,47-hexaene-9,33-dione?
The IUPAC name of (1R,3S,5E,7E,11S,12R,13S,14S,15R,17S,18S,19S,25R,29E,31E,36R,37S,38S,39R,41S,42R,43S)-3,13,15,17,27,37,39,41-octahydroxy-43-(hydroxymethyl)-19-methoxy-11-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-35-[(2S)-4-[(4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,14,18,30,36,38,42-octamethyl-10,34,49,50-tetraoxatricyclo[43.3.1.121,25]pentaconta-5,7,23,29,31,47-hexaene-9,33-dione (CID 58271387) is (1R,3S,5E,7E,11S,12R,13S,14S,15R,17S,18S,19S,25R,29E,31E,36R,37S,38S,39R,41S,42R,43S)-3,13,15,17,27,37,39,41-octahydroxy-43-(hydroxymethyl)-19-methoxy-11-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-35-[(2S)-4-[(4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,14,18,30,36,38,42-octamethyl-10,34,49,50-tetraoxatricyclo[43.3.1.121,25]pentaconta-5,7,23,29,31,47-hexaene-9,33-dione.
What is the SMILES notation for (1R,3S,5E,7E,11S,12R,13S,14S,15R,17S,18S,19S,25R,29E,31E,36R,37S,38S,39R,41S,42R,43S)-3,13,15,17,27,37,39,41-octahydroxy-43-(hydroxymethyl)-19-methoxy-11-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-35-[(2S)-4-[(4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,14,18,30,36,38,42-octamethyl-10,34,49,50-tetraoxatricyclo[43.3.1.121,25]pentaconta-5,7,23,29,31,47-hexaene-9,33-dione?
The canonical SMILES for (1R,3S,5E,7E,11S,12R,13S,14S,15R,17S,18S,19S,25R,29E,31E,36R,37S,38S,39R,41S,42R,43S)-3,13,15,17,27,37,39,41-octahydroxy-43-(hydroxymethyl)-19-methoxy-11-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-35-[(2S)-4-[(4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,14,18,30,36,38,42-octamethyl-10,34,49,50-tetraoxatricyclo[43.3.1.121,25]pentaconta-5,7,23,29,31,47-hexaene-9,33-dione is CO[C@H]1CC(CC[C@H](C)C2OC(=O)/C=C/C(C)=C/CC(O)C[C@@H]3C=CCC(C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@H]([C@@H](C)CC[C@H]4C[C@H](OC)C[C@H](C)O4)OC(=O)/C=C/C(C)=C/C[C@H](O)C[C@@H]4C=CCC(C[C@H](CO)[C@@H](C)[C@@H](O)C[C@@H](O)[C@H](C)[C@H](O)[C@H]2C)O4)O3)O[C@@H](C)C1.
What is the InChIKey of (1R,3S,5E,7E,11S,12R,13S,14S,15R,17S,18S,19S,25R,29E,31E,36R,37S,38S,39R,41S,42R,43S)-3,13,15,17,27,37,39,41-octahydroxy-43-(hydroxymethyl)-19-methoxy-11-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-35-[(2S)-4-[(4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,14,18,30,36,38,42-octamethyl-10,34,49,50-tetraoxatricyclo[43.3.1.121,25]pentaconta-5,7,23,29,31,47-hexaene-9,33-dione?
The InChIKey is YLWWPIFMDWWLMW-IXAUJRDCSA-N. The full InChI is InChI=1S/C78H132O20/c1-45-22-28-58(80)37-61-19-16-18-60(95-61)36-57(44-79)51(7)68(82)42-70(84)53(9)75(88)55(11)77(47(3)26-30-64-39-66(90-13)34-49(5)93-64)97-73(86)33-25-46(2)23-29-59(81)38-62-20-17-21-63(96-62)41-72(92-15)52(8)69(83)43-71(85)54(10)76(89)56(12)78(98-74(87)32-24-45)48(4)27-31-65-40-67(91-14)35-50(6)94-65/h16-17,19-20,22-25,32-33,47-72,75-85,88-89H,18,21,26-31,34-44H2,1-15H3/b32-24+,33-25+,45-22+,46-23+/t47-,48-,49-,50-,51+,52-,53-,54-,55+,56+,57+,58-,59?,60?,61-,62-,63?,64?,65-,66+,67+,68-,69-,70+,71+,72-,75-,76-,77?,78-/m0/s1.
What are the key properties of (1R,3S,5E,7E,11S,12R,13S,14S,15R,17S,18S,19S,25R,29E,31E,36R,37S,38S,39R,41S,42R,43S)-3,13,15,17,27,37,39,41-octahydroxy-43-(hydroxymethyl)-19-methoxy-11-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-35-[(2S)-4-[(4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,14,18,30,36,38,42-octamethyl-10,34,49,50-tetraoxatricyclo[43.3.1.121,25]pentaconta-5,7,23,29,31,47-hexaene-9,33-dione?
(1R,3S,5E,7E,11S,12R,13S,14S,15R,17S,18S,19S,25R,29E,31E,36R,37S,38S,39R,41S,42R,43S)-3,13,15,17,27,37,39,41-octahydroxy-43-(hydroxymethyl)-19-methoxy-11-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-35-[(2S)-4-[(4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,14,18,30,36,38,42-octamethyl-10,34,49,50-tetraoxatricyclo[43.3.1.121,25]pentaconta-5,7,23,29,31,47-hexaene-9,33-dione has a molecular weight of 1389.89 g/mol, XLogP of 9.70, 12 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5E,7E,11S,12R,13S,14S,15R,17S,18S,19S,25R,29E,31E,36R,37S,38S,39R,41S,42R,43S)-3,13,15,17,27,37,39,41-octahydroxy-43-(hydroxymethyl)-19-methoxy-11-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-35-[(2S)-4-[(4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,14,18,30,36,38,42-octamethyl-10,34,49,50-tetraoxatricyclo[43.3.1.121,25]pentaconta-5,7,23,29,31,47-hexaene-9,33-dione is sourced from PubChem (CID 58271387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).