(1R,8S,11R,17S,20R,23S)-11-benzyl-23-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-10-methyl-3,6,10,13,19,22,25-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone

C43H56N8O6 — CID 10259652

IUPAC(1R,8S,11R,17S,20R,23S)-11-benzyl-23-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-10-methyl-3,6,10,13,19,22,25-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CNCCN2C(=O)[C@H]2CCCCN2C1=O
InChIInChI=1S/C43H56N8O6/c1-4-27(2)37-43(57)50-20-11-10-17-34(50)41(55)51-22-19-44-26-36(51)40(54)48(3)35(23-28-13-6-5-7-14-28)42(56)49-21-12-18-33(49)39(53)46-32(38(52)47-37)24-29-25-45-31-16-9-8-15-30(29)31/h5-9,13-16,25,27,32-37,44-45H,4,10-12,17-24,26H2,1-3H3,(H,46,53)(H,47,52)/t27-,32+,33-,34+,35+,36-,37-/m0/s1
InChIKeyXPKURONBKQLLCO-NNEDNOOKSA-N
MW780.97 g/mol
LogP1.98
Rot. Bonds6

About (1R,8S,11R,17S,20R,23S)-11-benzyl-23-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-10-methyl-3,6,10,13,19,22,25-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone

(1R,8S,11R,17S,20R,23S)-11-benzyl-23-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-10-methyl-3,6,10,13,19,22,25-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone (PubChem CID 10259652) has the molecular formula C43H56N8O6 and a molecular weight of 780.97 g/mol. Its IUPAC name is (1R,8S,11R,17S,20R,23S)-11-benzyl-23-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-10-methyl-3,6,10,13,19,22,25-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone.

Molecular Properties

Compound Name(1R,8S,11R,17S,20R,23S)-11-benzyl-23-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-10-methyl-3,6,10,13,19,22,25-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone
PubChem CID10259652
Molecular FormulaC43H56N8O6
Molecular Weight780.97 g/mol
Exact Mass780.43
IUPAC Name(1R,8S,11R,17S,20R,23S)-11-benzyl-23-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-10-methyl-3,6,10,13,19,22,25-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CNCCN2C(=O)[C@H]2CCCCN2C1=O
InChIInChI=1S/C43H56N8O6/c1-4-27(2)37-43(57)50-20-11-10-17-34(50)41(55)51-22-19-44-26-36(51)40(54)48(3)35(23-28-13-6-5-7-14-28)42(56)49-21-12-18-33(49)39(53)46-32(38(52)47-37)24-29-25-45-31-16-9-8-15-30(29)31/h5-9,13-16,25,27,32-37,44-45H,4,10-12,17-24,26H2,1-3H3,(H,46,53)(H,47,52)/t27-,32+,33-,34+,35+,36-,37-/m0/s1
InChIKeyXPKURONBKQLLCO-NNEDNOOKSA-N
XLogP1.98
TPSA167.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500780.97
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1R,8S,11R,17S,20R,23S)-11-benzyl-23-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-10-methyl-3,6,10,13,19,22,25-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8S,11R,17S,20R,23S)-11-benzyl-23-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-10-methyl-3,6,10,13,19,22,25-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone?
The IUPAC name of (1R,8S,11R,17S,20R,23S)-11-benzyl-23-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-10-methyl-3,6,10,13,19,22,25-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone (CID 10259652) is (1R,8S,11R,17S,20R,23S)-11-benzyl-23-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-10-methyl-3,6,10,13,19,22,25-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone.
What is the SMILES notation for (1R,8S,11R,17S,20R,23S)-11-benzyl-23-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-10-methyl-3,6,10,13,19,22,25-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone?
The canonical SMILES for (1R,8S,11R,17S,20R,23S)-11-benzyl-23-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-10-methyl-3,6,10,13,19,22,25-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone is CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CNCCN2C(=O)[C@H]2CCCCN2C1=O.
What is the InChIKey of (1R,8S,11R,17S,20R,23S)-11-benzyl-23-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-10-methyl-3,6,10,13,19,22,25-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone?
The InChIKey is XPKURONBKQLLCO-NNEDNOOKSA-N. The full InChI is InChI=1S/C43H56N8O6/c1-4-27(2)37-43(57)50-20-11-10-17-34(50)41(55)51-22-19-44-26-36(51)40(54)48(3)35(23-28-13-6-5-7-14-28)42(56)49-21-12-18-33(49)39(53)46-32(38(52)47-37)24-29-25-45-31-16-9-8-15-30(29)31/h5-9,13-16,25,27,32-37,44-45H,4,10-12,17-24,26H2,1-3H3,(H,46,53)(H,47,52)/t27-,32+,33-,34+,35+,36-,37-/m0/s1.
What are the key properties of (1R,8S,11R,17S,20R,23S)-11-benzyl-23-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-10-methyl-3,6,10,13,19,22,25-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone?
(1R,8S,11R,17S,20R,23S)-11-benzyl-23-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-10-methyl-3,6,10,13,19,22,25-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone has a molecular weight of 780.97 g/mol, XLogP of 1.98, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,11R,17S,20R,23S)-11-benzyl-23-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-10-methyl-3,6,10,13,19,22,25-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone is sourced from PubChem (CID 10259652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).