(1R,3S,5Z,9S,10S,11R,13S,14S,15S,17S,21R,23S,25Z,29S,30S,31R,33S,34S,35S,37S)-3,11,13,23,31,33-hexahydroxy-9,29-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15,35-dimethoxy-6,10,14,26,30,34-hexamethyl-8,28,41,42-tetraoxatricyclo[35.3.1.117,21]dotetraconta-5,19,25,39-tetraene-7,27-dione

C74H128O20 — CID 162943933

About (1R,3S,5Z,9S,10S,11R,13S,14S,15S,17S,21R,23S,25Z,29S,30S,31R,33S,34S,35S,37S)-3,11,13,23,31,33-hexahydroxy-9,29-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15,35-dimethoxy-6,10,14,26,30,34-hexamethyl-8,28,41,42-tetraoxatricyclo[35.3.1.117,21]dotetraconta-5,19,25,39-tetraene-7,27-dione

(1R,3S,5Z,9S,10S,11R,13S,14S,15S,17S,21R,23S,25Z,29S,30S,31R,33S,34S,35S,37S)-3,11,13,23,31,33-hexahydroxy-9,29-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15,35-dimethoxy-6,10,14,26,30,34-hexamethyl-8,28,41,42-tetraoxatricyclo[35.3.1.117,21]dotetraconta-5,19,25,39-tetraene-7,27-dione (PubChem CID 162943933) has the molecular formula C74H128O20 and a molecular weight of 1337.82 g/mol. Its IUPAC name is (1R,3S,5Z,9S,10S,11R,13S,14S,15S,17S,21R,23S,25Z,29S,30S,31R,33S,34S,35S,37S)-3,11,13,23,31,33-hexahydroxy-9,29-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15,35-dimethoxy-6,10,14,26,30,34-hexamethyl-8,28,41,42-tetraoxatricyclo[35.3.1.117,21]dotetraconta-5,19,25,39-tetraene-7,27-dione.

Molecular Properties

• Compound Name: (1R,3S,5Z,9S,10S,11R,13S,14S,15S,17S,21R,23S,25Z,29S,30S,31R,33S,34S,35S,37S)-3,11,13,23,31,33-hexahydroxy-9,29-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15,35-dimethoxy-6,10,14,26,30,34-hexamethyl-8,28,41,42-tetraoxatricyclo[35.3.1.117,21]dotetraconta-5,19,25,39-tetraene-7,27-dione
• PubChem CID: 162943933
• Molecular Formula: C74H128O20
• Molecular Weight: 1337.82 g/mol
• Exact Mass: 1336.90
• IUPAC Name: (1R,3S,5Z,9S,10S,11R,13S,14S,15S,17S,21R,23S,25Z,29S,30S,31R,33S,34S,35S,37S)-3,11,13,23,31,33-hexahydroxy-9,29-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15,35-dimethoxy-6,10,14,26,30,34-hexamethyl-8,28,41,42-tetraoxatricyclo[35.3.1.117,21]dotetraconta-5,19,25,39-tetraene-7,27-dione
• SMILES: CO[C@H]1C[C@H](CC[C@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C(C)=C\C[C@H](O)C[C@@H]3C=CC[C@@H](C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@@H](C)CC[C@H]4C[C@H](OC)C[C@H](C)O4)OC(=O)/C(C)=C\C[C@H](O)C[C@@H]4C=CC[C@@H](C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@@H]2C)O4)O3)O[C@@H](C)C1
• InChI: InChI=1S/C74H128O20/c1-41(25-29-59-35-61(85-13)31-45(5)89-59)69(81)51(11)71-49(9)65(79)39-63(77)47(7)67(87-15)37-57-21-18-20-56(92-57)34-54(76)28-24-44(4)74(84)94-72(52(12)70(82)42(2)26-30-60-36-62(86-14)32-46(6)90-60)50(10)66(80)40-64(78)48(8)68(88-16)38-58-22-17-19-55(91-58)33-53(75)27-23-43(3)73(83)93-71/h17-20,23-24,41-42,45-72,75-82H,21-22,25-40H2,1-16H3/b43-23-,44-24-/t41-,42-,45-,46-,47-,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-/m0/s1
• InChIKey: CNXAVQHYRALFDY-WQFUWNSQSA-N
• XLogP: 9.00
• TPSA: 288.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1337.82
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5Z,9S,10S,11R,13S,14S,15S,17S,21R,23S,25Z,29S,30S,31R,33S,34S,35S,37S)-3,11,13,23,31,33-hexahydroxy-9,29-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15,35-dimethoxy-6,10,14,26,30,34-hexamethyl-8,28,41,42-tetraoxatricyclo[35.3.1.117,21]dotetraconta-5,19,25,39-tetraene-7,27-dione?

The IUPAC name of (1R,3S,5Z,9S,10S,11R,13S,14S,15S,17S,21R,23S,25Z,29S,30S,31R,33S,34S,35S,37S)-3,11,13,23,31,33-hexahydroxy-9,29-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15,35-dimethoxy-6,10,14,26,30,34-hexamethyl-8,28,41,42-tetraoxatricyclo[35.3.1.117,21]dotetraconta-5,19,25,39-tetraene-7,27-dione (CID 162943933) is (1R,3S,5Z,9S,10S,11R,13S,14S,15S,17S,21R,23S,25Z,29S,30S,31R,33S,34S,35S,37S)-3,11,13,23,31,33-hexahydroxy-9,29-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15,35-dimethoxy-6,10,14,26,30,34-hexamethyl-8,28,41,42-tetraoxatricyclo[35.3.1.117,21]dotetraconta-5,19,25,39-tetraene-7,27-dione.

What is the SMILES notation for (1R,3S,5Z,9S,10S,11R,13S,14S,15S,17S,21R,23S,25Z,29S,30S,31R,33S,34S,35S,37S)-3,11,13,23,31,33-hexahydroxy-9,29-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15,35-dimethoxy-6,10,14,26,30,34-hexamethyl-8,28,41,42-tetraoxatricyclo[35.3.1.117,21]dotetraconta-5,19,25,39-tetraene-7,27-dione?

The canonical SMILES for (1R,3S,5Z,9S,10S,11R,13S,14S,15S,17S,21R,23S,25Z,29S,30S,31R,33S,34S,35S,37S)-3,11,13,23,31,33-hexahydroxy-9,29-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15,35-dimethoxy-6,10,14,26,30,34-hexamethyl-8,28,41,42-tetraoxatricyclo[35.3.1.117,21]dotetraconta-5,19,25,39-tetraene-7,27-dione is CO[C@H]1C[C@H](CC[C@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C(C)=C\C[C@H](O)C[C@@H]3C=CC[C@@H](C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@@H](C)CC[C@H]4C[C@H](OC)C[C@H](C)O4)OC(=O)/C(C)=C\C[C@H](O)C[C@@H]4C=CC[C@@H](C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@@H]2C)O4)O3)O[C@@H](C)C1.

What is the InChIKey of (1R,3S,5Z,9S,10S,11R,13S,14S,15S,17S,21R,23S,25Z,29S,30S,31R,33S,34S,35S,37S)-3,11,13,23,31,33-hexahydroxy-9,29-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15,35-dimethoxy-6,10,14,26,30,34-hexamethyl-8,28,41,42-tetraoxatricyclo[35.3.1.117,21]dotetraconta-5,19,25,39-tetraene-7,27-dione?

The InChIKey is CNXAVQHYRALFDY-WQFUWNSQSA-N. The full InChI is InChI=1S/C74H128O20/c1-41(25-29-59-35-61(85-13)31-45(5)89-59)69(81)51(11)71-49(9)65(79)39-63(77)47(7)67(87-15)37-57-21-18-20-56(92-57)34-54(76)28-24-44(4)74(84)94-72(52(12)70(82)42(2)26-30-60-36-62(86-14)32-46(6)90-60)50(10)66(80)40-64(78)48(8)68(88-16)38-58-22-17-19-55(91-58)33-53(75)27-23-43(3)73(83)93-71/h17-20,23-24,41-42,45-72,75-82H,21-22,25-40H2,1-16H3/b43-23-,44-24-/t41-,42-,45-,46-,47-,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-/m0/s1.

What are the key properties of (1R,3S,5Z,9S,10S,11R,13S,14S,15S,17S,21R,23S,25Z,29S,30S,31R,33S,34S,35S,37S)-3,11,13,23,31,33-hexahydroxy-9,29-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15,35-dimethoxy-6,10,14,26,30,34-hexamethyl-8,28,41,42-tetraoxatricyclo[35.3.1.117,21]dotetraconta-5,19,25,39-tetraene-7,27-dione?

(1R,3S,5Z,9S,10S,11R,13S,14S,15S,17S,21R,23S,25Z,29S,30S,31R,33S,34S,35S,37S)-3,11,13,23,31,33-hexahydroxy-9,29-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15,35-dimethoxy-6,10,14,26,30,34-hexamethyl-8,28,41,42-tetraoxatricyclo[35.3.1.117,21]dotetraconta-5,19,25,39-tetraene-7,27-dione has a molecular weight of 1337.82 g/mol, XLogP of 9.00, 16 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5Z,9S,10S,11R,13S,14S,15S,17S,21R,23S,25Z,29S,30S,31R,33S,34S,35S,37S)-3,11,13,23,31,33-hexahydroxy-9,29-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15,35-dimethoxy-6,10,14,26,30,34-hexamethyl-8,28,41,42-tetraoxatricyclo[35.3.1.117,21]dotetraconta-5,19,25,39-tetraene-7,27-dione is sourced from PubChem (CID 162943933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).