(4R,11S,17S,20S,23S)-4,11-dibenzyl-20-[(1S)-1-hydroxyethyl]-23-propan-2-yl-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraene-2,9,12,18,21-pentone

C38H43N7O6S2 — CID 11828756

IUPAC(4R,11S,17S,20S,23S)-4,11-dibenzyl-20-[(1S)-1-hydroxyethyl]-23-propan-2-yl-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraene-2,9,12,18,21-pentone
SMILESCC(C)[C@@H]1NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)c2csc1n2
InChIInChI=1S/C38H43N7O6S2/c1-21(2)30-37-42-28(20-53-37)32(47)39-25(17-23-11-6-4-7-12-23)36-41-27(19-52-36)33(48)40-26(18-24-13-8-5-9-14-24)38(51)45-16-10-15-29(45)34(49)44-31(22(3)46)35(50)43-30/h4-9,11-14,19-22,25-26,29-31,46H,10,15-18H2,1-3H3,(H,39,47)(H,40,48)(H,43,50)(H,44,49)/t22-,25+,26-,29-,30-,31-/m0/s1
InChIKeyFXOLNJQPTZWOTA-HPZBIJNYSA-N
MW757.94 g/mol
LogP3.34
Rot. Bonds6

About (4R,11S,17S,20S,23S)-4,11-dibenzyl-20-[(1S)-1-hydroxyethyl]-23-propan-2-yl-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraene-2,9,12,18,21-pentone

(4R,11S,17S,20S,23S)-4,11-dibenzyl-20-[(1S)-1-hydroxyethyl]-23-propan-2-yl-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraene-2,9,12,18,21-pentone (PubChem CID 11828756) has the molecular formula C38H43N7O6S2 and a molecular weight of 757.94 g/mol. Its IUPAC name is (4R,11S,17S,20S,23S)-4,11-dibenzyl-20-[(1S)-1-hydroxyethyl]-23-propan-2-yl-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraene-2,9,12,18,21-pentone.

Molecular Properties

Compound Name(4R,11S,17S,20S,23S)-4,11-dibenzyl-20-[(1S)-1-hydroxyethyl]-23-propan-2-yl-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraene-2,9,12,18,21-pentone
PubChem CID11828756
Molecular FormulaC38H43N7O6S2
Molecular Weight757.94 g/mol
Exact Mass757.27
IUPAC Name(4R,11S,17S,20S,23S)-4,11-dibenzyl-20-[(1S)-1-hydroxyethyl]-23-propan-2-yl-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraene-2,9,12,18,21-pentone
SMILESCC(C)[C@@H]1NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)c2csc1n2
InChIInChI=1S/C38H43N7O6S2/c1-21(2)30-37-42-28(20-53-37)32(47)39-25(17-23-11-6-4-7-12-23)36-41-27(19-52-36)33(48)40-26(18-24-13-8-5-9-14-24)38(51)45-16-10-15-29(45)34(49)44-31(22(3)46)35(50)43-30/h4-9,11-14,19-22,25-26,29-31,46H,10,15-18H2,1-3H3,(H,39,47)(H,40,48)(H,43,50)(H,44,49)/t22-,25+,26-,29-,30-,31-/m0/s1
InChIKeyFXOLNJQPTZWOTA-HPZBIJNYSA-N
XLogP3.34
TPSA182.72 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500757.94
LogP ≤ 53.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (4R,11S,17S,20S,23S)-4,11-dibenzyl-20-[(1S)-1-hydroxyethyl]-23-propan-2-yl-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraene-2,9,12,18,21-pentone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4R,11S,17S,20S,23S)-4,11-dibenzyl-20-[(1S)-1-hydroxyethyl]-23-propan-2-yl-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraene-2,9,12,18,21-pentone?
The IUPAC name of (4R,11S,17S,20S,23S)-4,11-dibenzyl-20-[(1S)-1-hydroxyethyl]-23-propan-2-yl-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraene-2,9,12,18,21-pentone (CID 11828756) is (4R,11S,17S,20S,23S)-4,11-dibenzyl-20-[(1S)-1-hydroxyethyl]-23-propan-2-yl-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraene-2,9,12,18,21-pentone.
What is the SMILES notation for (4R,11S,17S,20S,23S)-4,11-dibenzyl-20-[(1S)-1-hydroxyethyl]-23-propan-2-yl-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraene-2,9,12,18,21-pentone?
The canonical SMILES for (4R,11S,17S,20S,23S)-4,11-dibenzyl-20-[(1S)-1-hydroxyethyl]-23-propan-2-yl-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraene-2,9,12,18,21-pentone is CC(C)[C@@H]1NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)c2csc1n2.
What is the InChIKey of (4R,11S,17S,20S,23S)-4,11-dibenzyl-20-[(1S)-1-hydroxyethyl]-23-propan-2-yl-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraene-2,9,12,18,21-pentone?
The InChIKey is FXOLNJQPTZWOTA-HPZBIJNYSA-N. The full InChI is InChI=1S/C38H43N7O6S2/c1-21(2)30-37-42-28(20-53-37)32(47)39-25(17-23-11-6-4-7-12-23)36-41-27(19-52-36)33(48)40-26(18-24-13-8-5-9-14-24)38(51)45-16-10-15-29(45)34(49)44-31(22(3)46)35(50)43-30/h4-9,11-14,19-22,25-26,29-31,46H,10,15-18H2,1-3H3,(H,39,47)(H,40,48)(H,43,50)(H,44,49)/t22-,25+,26-,29-,30-,31-/m0/s1.
What are the key properties of (4R,11S,17S,20S,23S)-4,11-dibenzyl-20-[(1S)-1-hydroxyethyl]-23-propan-2-yl-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraene-2,9,12,18,21-pentone?
(4R,11S,17S,20S,23S)-4,11-dibenzyl-20-[(1S)-1-hydroxyethyl]-23-propan-2-yl-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraene-2,9,12,18,21-pentone has a molecular weight of 757.94 g/mol, XLogP of 3.34, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,11S,17S,20S,23S)-4,11-dibenzyl-20-[(1S)-1-hydroxyethyl]-23-propan-2-yl-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraene-2,9,12,18,21-pentone is sourced from PubChem (CID 11828756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).