(3R,6R,9S,12S,15S,18S,21S,22S,23R)-12-[(2R)-2,3-dihydroxy-2-methylpropyl]-22,23-dihydroxy-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-15-[(2-methylsulfonyl-1H-indol-3-yl)methyl]-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone

C38H56N8O15S — CID 121231153

About (3R,6R,9S,12S,15S,18S,21S,22S,23R)-12-[(2R)-2,3-dihydroxy-2-methylpropyl]-22,23-dihydroxy-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-15-[(2-methylsulfonyl-1H-indol-3-yl)methyl]-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone

(3R,6R,9S,12S,15S,18S,21S,22S,23R)-12-[(2R)-2,3-dihydroxy-2-methylpropyl]-22,23-dihydroxy-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-15-[(2-methylsulfonyl-1H-indol-3-yl)methyl]-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone (PubChem CID 121231153) has the molecular formula C38H56N8O15S and a molecular weight of 896.97 g/mol. Its IUPAC name is (3R,6R,9S,12S,15S,18S,21S,22S,23R)-12-[(2R)-2,3-dihydroxy-2-methylpropyl]-22,23-dihydroxy-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-15-[(2-methylsulfonyl-1H-indol-3-yl)methyl]-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone.

Molecular Properties

• Compound Name: (3R,6R,9S,12S,15S,18S,21S,22S,23R)-12-[(2R)-2,3-dihydroxy-2-methylpropyl]-22,23-dihydroxy-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-15-[(2-methylsulfonyl-1H-indol-3-yl)methyl]-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
• PubChem CID: 121231153
• Molecular Formula: C38H56N8O15S
• Molecular Weight: 896.97 g/mol
• Exact Mass: 896.36
• IUPAC Name: (3R,6R,9S,12S,15S,18S,21S,22S,23R)-12-[(2R)-2,3-dihydroxy-2-methylpropyl]-22,23-dihydroxy-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-15-[(2-methylsulfonyl-1H-indol-3-yl)methyl]-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
• SMILES: CC(C)C1NC(=O)[C@H](C[C@@](C)(O)CO)NC(=O)[C@H](Cc2c(S(C)(=O)=O)[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H]2[C@H](O)[C@H](O)CN2C(=O)[C@@H](CO)NC(=O)[C@@H]([C@H](C)O)NC1=O
• InChI: InChI=1S/C38H56N8O15S/c1-16(2)26-33(55)45-27(18(4)49)34(56)42-24(14-47)37(58)46-13-25(50)29(51)28(46)35(57)39-17(3)30(52)40-22(31(53)41-23(32(54)44-26)12-38(5,59)15-48)11-20-19-9-7-8-10-21(19)43-36(20)62(6,60)61/h7-10,16-18,22-29,43,47-51,59H,11-15H2,1-6H3,(H,39,57)(H,40,52)(H,41,53)(H,42,56)(H,44,54)(H,45,55)/t17-,18-,22-,23-,24+,25+,26?,27+,28-,29+,38+/m0/s1
• InChIKey: GGMBQTGHAVBBST-CTZSMXOPSA-N
• XLogP: -5.85
• TPSA: 366.22 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.97
LogP ≤ 5	-5.85
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (3R,6R,9S,12S,15S,18S,21S,22S,23R)-12-[(2R)-2,3-dihydroxy-2-methylpropyl]-22,23-dihydroxy-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-15-[(2-methylsulfonyl-1H-indol-3-yl)methyl]-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone?

The IUPAC name of (3R,6R,9S,12S,15S,18S,21S,22S,23R)-12-[(2R)-2,3-dihydroxy-2-methylpropyl]-22,23-dihydroxy-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-15-[(2-methylsulfonyl-1H-indol-3-yl)methyl]-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone (CID 121231153) is (3R,6R,9S,12S,15S,18S,21S,22S,23R)-12-[(2R)-2,3-dihydroxy-2-methylpropyl]-22,23-dihydroxy-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-15-[(2-methylsulfonyl-1H-indol-3-yl)methyl]-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone.

What is the SMILES notation for (3R,6R,9S,12S,15S,18S,21S,22S,23R)-12-[(2R)-2,3-dihydroxy-2-methylpropyl]-22,23-dihydroxy-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-15-[(2-methylsulfonyl-1H-indol-3-yl)methyl]-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone?

The canonical SMILES for (3R,6R,9S,12S,15S,18S,21S,22S,23R)-12-[(2R)-2,3-dihydroxy-2-methylpropyl]-22,23-dihydroxy-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-15-[(2-methylsulfonyl-1H-indol-3-yl)methyl]-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone is CC(C)C1NC(=O)[C@H](C[C@@](C)(O)CO)NC(=O)[C@H](Cc2c(S(C)(=O)=O)[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H]2[C@H](O)[C@H](O)CN2C(=O)[C@@H](CO)NC(=O)[C@@H]([C@H](C)O)NC1=O.

What is the InChIKey of (3R,6R,9S,12S,15S,18S,21S,22S,23R)-12-[(2R)-2,3-dihydroxy-2-methylpropyl]-22,23-dihydroxy-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-15-[(2-methylsulfonyl-1H-indol-3-yl)methyl]-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone?

The InChIKey is GGMBQTGHAVBBST-CTZSMXOPSA-N. The full InChI is InChI=1S/C38H56N8O15S/c1-16(2)26-33(55)45-27(18(4)49)34(56)42-24(14-47)37(58)46-13-25(50)29(51)28(46)35(57)39-17(3)30(52)40-22(31(53)41-23(32(54)44-26)12-38(5,59)15-48)11-20-19-9-7-8-10-21(19)43-36(20)62(6,60)61/h7-10,16-18,22-29,43,47-51,59H,11-15H2,1-6H3,(H,39,57)(H,40,52)(H,41,53)(H,42,56)(H,44,54)(H,45,55)/t17-,18-,22-,23-,24+,25+,26?,27+,28-,29+,38+/m0/s1.

What are the key properties of (3R,6R,9S,12S,15S,18S,21S,22S,23R)-12-[(2R)-2,3-dihydroxy-2-methylpropyl]-22,23-dihydroxy-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-15-[(2-methylsulfonyl-1H-indol-3-yl)methyl]-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone?

(3R,6R,9S,12S,15S,18S,21S,22S,23R)-12-[(2R)-2,3-dihydroxy-2-methylpropyl]-22,23-dihydroxy-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-15-[(2-methylsulfonyl-1H-indol-3-yl)methyl]-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone has a molecular weight of 896.97 g/mol, XLogP of -5.85, 9 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,9S,12S,15S,18S,21S,22S,23R)-12-[(2R)-2,3-dihydroxy-2-methylpropyl]-22,23-dihydroxy-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-15-[(2-methylsulfonyl-1H-indol-3-yl)methyl]-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone is sourced from PubChem (CID 121231153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).