(2R,3R,4S,7S,12R,15S,27S)-4-(5-cyclohexyloxy-2,4-dihydroxy-3-methoxyphenyl)-23-(2-hydroxyethoxy)-27-(hydroxymethyl)-12-methyl-28-oxa-8,9-dithiahexacyclo[13.10.2.14,25.02,7.016,21.022,26]octacosa-1(26),16(21),17,19,22,24-hexaene-3,18-diol

C42H52O10S2 — CID 162831381

About (2R,3R,4S,7S,12R,15S,27S)-4-(5-cyclohexyloxy-2,4-dihydroxy-3-methoxyphenyl)-23-(2-hydroxyethoxy)-27-(hydroxymethyl)-12-methyl-28-oxa-8,9-dithiahexacyclo[13.10.2.14,25.02,7.016,21.022,26]octacosa-1(26),16(21),17,19,22,24-hexaene-3,18-diol

(2R,3R,4S,7S,12R,15S,27S)-4-(5-cyclohexyloxy-2,4-dihydroxy-3-methoxyphenyl)-23-(2-hydroxyethoxy)-27-(hydroxymethyl)-12-methyl-28-oxa-8,9-dithiahexacyclo[13.10.2.14,25.02,7.016,21.022,26]octacosa-1(26),16(21),17,19,22,24-hexaene-3,18-diol (PubChem CID 162831381) has the molecular formula C42H52O10S2 and a molecular weight of 781.00 g/mol. Its IUPAC name is (2R,3R,4S,7S,12R,15S,27S)-4-(5-cyclohexyloxy-2,4-dihydroxy-3-methoxyphenyl)-23-(2-hydroxyethoxy)-27-(hydroxymethyl)-12-methyl-28-oxa-8,9-dithiahexacyclo[13.10.2.14,25.02,7.016,21.022,26]octacosa-1(26),16(21),17,19,22,24-hexaene-3,18-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,7S,12R,15S,27S)-4-(5-cyclohexyloxy-2,4-dihydroxy-3-methoxyphenyl)-23-(2-hydroxyethoxy)-27-(hydroxymethyl)-12-methyl-28-oxa-8,9-dithiahexacyclo[13.10.2.14,25.02,7.016,21.022,26]octacosa-1(26),16(21),17,19,22,24-hexaene-3,18-diol
• PubChem CID: 162831381
• Molecular Formula: C42H52O10S2
• Molecular Weight: 781.00 g/mol
• Exact Mass: 780.30
• IUPAC Name: (2R,3R,4S,7S,12R,15S,27S)-4-(5-cyclohexyloxy-2,4-dihydroxy-3-methoxyphenyl)-23-(2-hydroxyethoxy)-27-(hydroxymethyl)-12-methyl-28-oxa-8,9-dithiahexacyclo[13.10.2.14,25.02,7.016,21.022,26]octacosa-1(26),16(21),17,19,22,24-hexaene-3,18-diol
• SMILES: COc1c(O)c(OC2CCCCC2)cc([C@@]23CC[C@@H]4SSCC[C@H](C)CC[C@@H]5c6cc(O)ccc6-c6c(OCCO)cc(c(c6[C@H]5CO)[C@@H]4[C@H]2O)O3)c1O
• InChI: InChI=1S/C42H52O10S2/c1-22-8-10-25-27-18-23(45)9-11-26(27)34-30(50-16-15-43)20-31-36(35(34)28(25)21-44)37-33(54-53-17-13-22)12-14-42(52-31,41(37)48)29-19-32(39(47)40(49-2)38(29)46)51-24-6-4-3-5-7-24/h9,11,18-20,22,24-25,28,33,37,41,43-48H,3-8,10,12-17,21H2,1-2H3/t22-,25-,28+,33+,37-,41-,42+/m1/s1
• InChIKey: MYXJGAGPAMHZKR-XGXYRENQSA-N
• XLogP: 7.83
• TPSA: 158.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	781.00
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,7S,12R,15S,27S)-4-(5-cyclohexyloxy-2,4-dihydroxy-3-methoxyphenyl)-23-(2-hydroxyethoxy)-27-(hydroxymethyl)-12-methyl-28-oxa-8,9-dithiahexacyclo[13.10.2.14,25.02,7.016,21.022,26]octacosa-1(26),16(21),17,19,22,24-hexaene-3,18-diol?

The IUPAC name of (2R,3R,4S,7S,12R,15S,27S)-4-(5-cyclohexyloxy-2,4-dihydroxy-3-methoxyphenyl)-23-(2-hydroxyethoxy)-27-(hydroxymethyl)-12-methyl-28-oxa-8,9-dithiahexacyclo[13.10.2.14,25.02,7.016,21.022,26]octacosa-1(26),16(21),17,19,22,24-hexaene-3,18-diol (CID 162831381) is (2R,3R,4S,7S,12R,15S,27S)-4-(5-cyclohexyloxy-2,4-dihydroxy-3-methoxyphenyl)-23-(2-hydroxyethoxy)-27-(hydroxymethyl)-12-methyl-28-oxa-8,9-dithiahexacyclo[13.10.2.14,25.02,7.016,21.022,26]octacosa-1(26),16(21),17,19,22,24-hexaene-3,18-diol.

What is the SMILES notation for (2R,3R,4S,7S,12R,15S,27S)-4-(5-cyclohexyloxy-2,4-dihydroxy-3-methoxyphenyl)-23-(2-hydroxyethoxy)-27-(hydroxymethyl)-12-methyl-28-oxa-8,9-dithiahexacyclo[13.10.2.14,25.02,7.016,21.022,26]octacosa-1(26),16(21),17,19,22,24-hexaene-3,18-diol?

The canonical SMILES for (2R,3R,4S,7S,12R,15S,27S)-4-(5-cyclohexyloxy-2,4-dihydroxy-3-methoxyphenyl)-23-(2-hydroxyethoxy)-27-(hydroxymethyl)-12-methyl-28-oxa-8,9-dithiahexacyclo[13.10.2.14,25.02,7.016,21.022,26]octacosa-1(26),16(21),17,19,22,24-hexaene-3,18-diol is COc1c(O)c(OC2CCCCC2)cc([C@@]23CC[C@@H]4SSCC[C@H](C)CC[C@@H]5c6cc(O)ccc6-c6c(OCCO)cc(c(c6[C@H]5CO)[C@@H]4[C@H]2O)O3)c1O.

What is the InChIKey of (2R,3R,4S,7S,12R,15S,27S)-4-(5-cyclohexyloxy-2,4-dihydroxy-3-methoxyphenyl)-23-(2-hydroxyethoxy)-27-(hydroxymethyl)-12-methyl-28-oxa-8,9-dithiahexacyclo[13.10.2.14,25.02,7.016,21.022,26]octacosa-1(26),16(21),17,19,22,24-hexaene-3,18-diol?

The InChIKey is MYXJGAGPAMHZKR-XGXYRENQSA-N. The full InChI is InChI=1S/C42H52O10S2/c1-22-8-10-25-27-18-23(45)9-11-26(27)34-30(50-16-15-43)20-31-36(35(34)28(25)21-44)37-33(54-53-17-13-22)12-14-42(52-31,41(37)48)29-19-32(39(47)40(49-2)38(29)46)51-24-6-4-3-5-7-24/h9,11,18-20,22,24-25,28,33,37,41,43-48H,3-8,10,12-17,21H2,1-2H3/t22-,25-,28+,33+,37-,41-,42+/m1/s1.

What are the key properties of (2R,3R,4S,7S,12R,15S,27S)-4-(5-cyclohexyloxy-2,4-dihydroxy-3-methoxyphenyl)-23-(2-hydroxyethoxy)-27-(hydroxymethyl)-12-methyl-28-oxa-8,9-dithiahexacyclo[13.10.2.14,25.02,7.016,21.022,26]octacosa-1(26),16(21),17,19,22,24-hexaene-3,18-diol?

(2R,3R,4S,7S,12R,15S,27S)-4-(5-cyclohexyloxy-2,4-dihydroxy-3-methoxyphenyl)-23-(2-hydroxyethoxy)-27-(hydroxymethyl)-12-methyl-28-oxa-8,9-dithiahexacyclo[13.10.2.14,25.02,7.016,21.022,26]octacosa-1(26),16(21),17,19,22,24-hexaene-3,18-diol has a molecular weight of 781.00 g/mol, XLogP of 7.83, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,7S,12R,15S,27S)-4-(5-cyclohexyloxy-2,4-dihydroxy-3-methoxyphenyl)-23-(2-hydroxyethoxy)-27-(hydroxymethyl)-12-methyl-28-oxa-8,9-dithiahexacyclo[13.10.2.14,25.02,7.016,21.022,26]octacosa-1(26),16(21),17,19,22,24-hexaene-3,18-diol is sourced from PubChem (CID 162831381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).