(6R,12S,15R,18S,21S,23S)-12-(2,3-dihydroxy-2-methylpropyl)-22,23-dihydroxy-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-15-[[2-methylsulfonyl-5-[2-oxo-5-(7,12,17,19,20-pentaoxo-2,4-dithia-8,11,13,16-tetraza-12λ5-phosphatricyclo[14.2.1.15,8]icosan-12-yl)pentyl]-1H-indol-3-yl]methyl]-9-propan-2-yl-1,4,7,10,13,19-hexazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone

C57H82N11O21PS3 — CID 161295354

IUPAC(6R,12S,15R,18S,21S,23S)-12-(2,3-dihydroxy-2-methylpropyl)-22,23-dihydroxy-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-15-[[2-methylsulfonyl-5-[2-oxo-5-(7,12,17,19,20-pentaoxo-2,4-dithia-8,11,13,16-tetraza-12λ5-phosphatricyclo[14.2.1.15,8]icosan-12-yl)pentyl]-1H-indol-3-yl]methyl]-9-propan-2-yl-1,4,7,10,13,19-hexazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
SMILESCC(C)C1NC(=O)[C@H](CC(C)(O)CO)NC(=O)[C@H](Cc2c(S(C)(=O)=O)[nH]c3ccc(CC(=O)CCCP4(=O)NCCN5C(=O)CC(SCSC6CC(=O)N(CCN4)C6=O)C5=O)cc23)CC(=O)[C@H](C)NC(=O)[C@@H]2C(O)[C@@H](O)CN2C(=O)C(CO)NC(=O)[C@@H]([C@H](C)O)NC1=O
InChIInChI=1S/C57H82N11O21PS3/c1-27(2)44-50(80)65-45(29(4)71)51(81)62-37(24-69)54(83)68-23-39(74)47(77)46(68)52(82)60-28(3)38(73)19-31(48(78)61-36(49(79)64-44)22-57(5,86)25-70)18-34-33-17-30(9-10-35(33)63-53(34)93(6,88)89)16-32(72)8-7-15-90(87)58-11-13-66-42(75)20-40(55(66)84)91-26-92-41-21-43(76)67(56(41)85)14-12-59-90/h9-10,17,27-29,31,36-37,39-41,44-47,63,69-71,74,77,86H,7-8,11-16,18-26H2,1-6H3,(H,60,82)(H,61,78)(H,62,81)(H,64,79)(H,65,80)(H2,58,59,87)/t28-,29-,31+,36-,37?,39-,40?,41?,44?,45+,46-,47?,57?,90?/m0/s1
InChIKeyLBYLRIBKMAGNJC-DNWISBOESA-N
MW1384.51 g/mol
LogP-4.80
Rot. Bonds15

About (6R,12S,15R,18S,21S,23S)-12-(2,3-dihydroxy-2-methylpropyl)-22,23-dihydroxy-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-15-[[2-methylsulfonyl-5-[2-oxo-5-(7,12,17,19,20-pentaoxo-2,4-dithia-8,11,13,16-tetraza-12λ5-phosphatricyclo[14.2.1.15,8]icosan-12-yl)pentyl]-1H-indol-3-yl]methyl]-9-propan-2-yl-1,4,7,10,13,19-hexazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone

(6R,12S,15R,18S,21S,23S)-12-(2,3-dihydroxy-2-methylpropyl)-22,23-dihydroxy-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-15-[[2-methylsulfonyl-5-[2-oxo-5-(7,12,17,19,20-pentaoxo-2,4-dithia-8,11,13,16-tetraza-12λ5-phosphatricyclo[14.2.1.15,8]icosan-12-yl)pentyl]-1H-indol-3-yl]methyl]-9-propan-2-yl-1,4,7,10,13,19-hexazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone (PubChem CID 161295354) has the molecular formula C57H82N11O21PS3 and a molecular weight of 1384.51 g/mol. Its IUPAC name is (6R,12S,15R,18S,21S,23S)-12-(2,3-dihydroxy-2-methylpropyl)-22,23-dihydroxy-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-15-[[2-methylsulfonyl-5-[2-oxo-5-(7,12,17,19,20-pentaoxo-2,4-dithia-8,11,13,16-tetraza-12λ5-phosphatricyclo[14.2.1.15,8]icosan-12-yl)pentyl]-1H-indol-3-yl]methyl]-9-propan-2-yl-1,4,7,10,13,19-hexazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone.

Molecular Properties

Compound Name(6R,12S,15R,18S,21S,23S)-12-(2,3-dihydroxy-2-methylpropyl)-22,23-dihydroxy-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-15-[[2-methylsulfonyl-5-[2-oxo-5-(7,12,17,19,20-pentaoxo-2,4-dithia-8,11,13,16-tetraza-12λ5-phosphatricyclo[14.2.1.15,8]icosan-12-yl)pentyl]-1H-indol-3-yl]methyl]-9-propan-2-yl-1,4,7,10,13,19-hexazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
PubChem CID161295354
Molecular FormulaC57H82N11O21PS3
Molecular Weight1384.51 g/mol
Exact Mass1383.46
IUPAC Name(6R,12S,15R,18S,21S,23S)-12-(2,3-dihydroxy-2-methylpropyl)-22,23-dihydroxy-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-15-[[2-methylsulfonyl-5-[2-oxo-5-(7,12,17,19,20-pentaoxo-2,4-dithia-8,11,13,16-tetraza-12λ5-phosphatricyclo[14.2.1.15,8]icosan-12-yl)pentyl]-1H-indol-3-yl]methyl]-9-propan-2-yl-1,4,7,10,13,19-hexazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
SMILESCC(C)C1NC(=O)[C@H](CC(C)(O)CO)NC(=O)[C@H](Cc2c(S(C)(=O)=O)[nH]c3ccc(CC(=O)CCCP4(=O)NCCN5C(=O)CC(SCSC6CC(=O)N(CCN4)C6=O)C5=O)cc23)CC(=O)[C@H](C)NC(=O)[C@@H]2C(O)[C@@H](O)CN2C(=O)C(CO)NC(=O)[C@@H]([C@H](C)O)NC1=O
InChIInChI=1S/C57H82N11O21PS3/c1-27(2)44-50(80)65-45(29(4)71)51(81)62-37(24-69)54(83)68-23-39(74)47(77)46(68)52(82)60-28(3)38(73)19-31(48(78)61-36(49(79)64-44)22-57(5,86)25-70)18-34-33-17-30(9-10-35(33)63-53(34)93(6,88)89)16-32(72)8-7-15-90(87)58-11-13-66-42(75)20-40(55(66)84)91-26-92-41-21-43(76)67(56(41)85)14-12-59-90/h9-10,17,27-29,31,36-37,39-41,44-47,63,69-71,74,77,86H,7-8,11-16,18-26H2,1-6H3,(H,60,82)(H,61,78)(H,62,81)(H,64,79)(H,65,80)(H2,58,59,87)/t28-,29-,31+,36-,37?,39-,40?,41?,44?,45+,46-,47?,57?,90?/m0/s1
InChIKeyLBYLRIBKMAGNJC-DNWISBOESA-N
XLogP-4.80
TPSA487.15 Ų
H-Bond Donors14
H-Bond Acceptors23
Rotatable Bonds15
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001384.51
LogP ≤ 5-4.80
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze (6R,12S,15R,18S,21S,23S)-12-(2,3-dihydroxy-2-methylpropyl)-22,23-dihydroxy-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-15-[[2-methylsulfonyl-5-[2-oxo-5-(7,12,17,19,20-pentaoxo-2,4-dithia-8,11,13,16-tetraza-12λ5-phosphatricyclo[14.2.1.15,8]icosan-12-yl)pentyl]-1H-indol-3-yl]methyl]-9-propan-2-yl-1,4,7,10,13,19-hexazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,12S,15R,18S,21S,23S)-12-(2,3-dihydroxy-2-methylpropyl)-22,23-dihydroxy-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-15-[[2-methylsulfonyl-5-[2-oxo-5-(7,12,17,19,20-pentaoxo-2,4-dithia-8,11,13,16-tetraza-12λ5-phosphatricyclo[14.2.1.15,8]icosan-12-yl)pentyl]-1H-indol-3-yl]methyl]-9-propan-2-yl-1,4,7,10,13,19-hexazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone?
The IUPAC name of (6R,12S,15R,18S,21S,23S)-12-(2,3-dihydroxy-2-methylpropyl)-22,23-dihydroxy-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-15-[[2-methylsulfonyl-5-[2-oxo-5-(7,12,17,19,20-pentaoxo-2,4-dithia-8,11,13,16-tetraza-12λ5-phosphatricyclo[14.2.1.15,8]icosan-12-yl)pentyl]-1H-indol-3-yl]methyl]-9-propan-2-yl-1,4,7,10,13,19-hexazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone (CID 161295354) is (6R,12S,15R,18S,21S,23S)-12-(2,3-dihydroxy-2-methylpropyl)-22,23-dihydroxy-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-15-[[2-methylsulfonyl-5-[2-oxo-5-(7,12,17,19,20-pentaoxo-2,4-dithia-8,11,13,16-tetraza-12λ5-phosphatricyclo[14.2.1.15,8]icosan-12-yl)pentyl]-1H-indol-3-yl]methyl]-9-propan-2-yl-1,4,7,10,13,19-hexazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone.
What is the SMILES notation for (6R,12S,15R,18S,21S,23S)-12-(2,3-dihydroxy-2-methylpropyl)-22,23-dihydroxy-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-15-[[2-methylsulfonyl-5-[2-oxo-5-(7,12,17,19,20-pentaoxo-2,4-dithia-8,11,13,16-tetraza-12λ5-phosphatricyclo[14.2.1.15,8]icosan-12-yl)pentyl]-1H-indol-3-yl]methyl]-9-propan-2-yl-1,4,7,10,13,19-hexazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone?
The canonical SMILES for (6R,12S,15R,18S,21S,23S)-12-(2,3-dihydroxy-2-methylpropyl)-22,23-dihydroxy-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-15-[[2-methylsulfonyl-5-[2-oxo-5-(7,12,17,19,20-pentaoxo-2,4-dithia-8,11,13,16-tetraza-12λ5-phosphatricyclo[14.2.1.15,8]icosan-12-yl)pentyl]-1H-indol-3-yl]methyl]-9-propan-2-yl-1,4,7,10,13,19-hexazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone is CC(C)C1NC(=O)[C@H](CC(C)(O)CO)NC(=O)[C@H](Cc2c(S(C)(=O)=O)[nH]c3ccc(CC(=O)CCCP4(=O)NCCN5C(=O)CC(SCSC6CC(=O)N(CCN4)C6=O)C5=O)cc23)CC(=O)[C@H](C)NC(=O)[C@@H]2C(O)[C@@H](O)CN2C(=O)C(CO)NC(=O)[C@@H]([C@H](C)O)NC1=O.
What is the InChIKey of (6R,12S,15R,18S,21S,23S)-12-(2,3-dihydroxy-2-methylpropyl)-22,23-dihydroxy-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-15-[[2-methylsulfonyl-5-[2-oxo-5-(7,12,17,19,20-pentaoxo-2,4-dithia-8,11,13,16-tetraza-12λ5-phosphatricyclo[14.2.1.15,8]icosan-12-yl)pentyl]-1H-indol-3-yl]methyl]-9-propan-2-yl-1,4,7,10,13,19-hexazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone?
The InChIKey is LBYLRIBKMAGNJC-DNWISBOESA-N. The full InChI is InChI=1S/C57H82N11O21PS3/c1-27(2)44-50(80)65-45(29(4)71)51(81)62-37(24-69)54(83)68-23-39(74)47(77)46(68)52(82)60-28(3)38(73)19-31(48(78)61-36(49(79)64-44)22-57(5,86)25-70)18-34-33-17-30(9-10-35(33)63-53(34)93(6,88)89)16-32(72)8-7-15-90(87)58-11-13-66-42(75)20-40(55(66)84)91-26-92-41-21-43(76)67(56(41)85)14-12-59-90/h9-10,17,27-29,31,36-37,39-41,44-47,63,69-71,74,77,86H,7-8,11-16,18-26H2,1-6H3,(H,60,82)(H,61,78)(H,62,81)(H,64,79)(H,65,80)(H2,58,59,87)/t28-,29-,31+,36-,37?,39-,40?,41?,44?,45+,46-,47?,57?,90?/m0/s1.
What are the key properties of (6R,12S,15R,18S,21S,23S)-12-(2,3-dihydroxy-2-methylpropyl)-22,23-dihydroxy-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-15-[[2-methylsulfonyl-5-[2-oxo-5-(7,12,17,19,20-pentaoxo-2,4-dithia-8,11,13,16-tetraza-12λ5-phosphatricyclo[14.2.1.15,8]icosan-12-yl)pentyl]-1H-indol-3-yl]methyl]-9-propan-2-yl-1,4,7,10,13,19-hexazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone?
(6R,12S,15R,18S,21S,23S)-12-(2,3-dihydroxy-2-methylpropyl)-22,23-dihydroxy-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-15-[[2-methylsulfonyl-5-[2-oxo-5-(7,12,17,19,20-pentaoxo-2,4-dithia-8,11,13,16-tetraza-12λ5-phosphatricyclo[14.2.1.15,8]icosan-12-yl)pentyl]-1H-indol-3-yl]methyl]-9-propan-2-yl-1,4,7,10,13,19-hexazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone has a molecular weight of 1384.51 g/mol, XLogP of -4.80, 15 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,12S,15R,18S,21S,23S)-12-(2,3-dihydroxy-2-methylpropyl)-22,23-dihydroxy-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-15-[[2-methylsulfonyl-5-[2-oxo-5-(7,12,17,19,20-pentaoxo-2,4-dithia-8,11,13,16-tetraza-12λ5-phosphatricyclo[14.2.1.15,8]icosan-12-yl)pentyl]-1H-indol-3-yl]methyl]-9-propan-2-yl-1,4,7,10,13,19-hexazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone is sourced from PubChem (CID 161295354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).