(8S,11S,14S,20S,23S,29S)-29-(4-aminobutyl)-20,23-bis[(5-fluoro-1H-indol-3-yl)methyl]-8-[(4-hydroxyphenyl)methyl]-11-methyl-3,34-dithia-6,9,12,18,21,24,27,30-octazatricyclo[34.3.1.014,18]tetraconta-1(39),36(40),37-triene-7,10,13,19,22,25,28,31-octone

About (8S,11S,14S,20S,23S,29S)-29-(4-aminobutyl)-20,23-bis[(5-fluoro-1H-indol-3-yl)methyl]-8-[(4-hydroxyphenyl)methyl]-11-methyl-3,34-dithia-6,9,12,18,21,24,27,30-octazatricyclo[34.3.1.014,18]tetraconta-1(39),36(40),37-triene-7,10,13,19,22,25,28,31-octone

(8S,11S,14S,20S,23S,29S)-29-(4-aminobutyl)-20,23-bis[(5-fluoro-1H-indol-3-yl)methyl]-8-[(4-hydroxyphenyl)methyl]-11-methyl-3,34-dithia-6,9,12,18,21,24,27,30-octazatricyclo[34.3.1.014,18]tetraconta-1(39),36(40),37-triene-7,10,13,19,22,25,28,31-octone (PubChem CID 166739783) has the molecular formula C60H71F2N11O9S2 and a molecular weight of 1192.43 g/mol. Its IUPAC name is (8S,11S,14S,20S,23S,29S)-29-(4-aminobutyl)-20,23-bis[(5-fluoro-1H-indol-3-yl)methyl]-8-[(4-hydroxyphenyl)methyl]-11-methyl-3,34-dithia-6,9,12,18,21,24,27,30-octazatricyclo[34.3.1.014,18]tetraconta-1(39),36(40),37-triene-7,10,13,19,22,25,28,31-octone.

Molecular Properties

Compound Name	(8S,11S,14S,20S,23S,29S)-29-(4-aminobutyl)-20,23-bis[(5-fluoro-1H-indol-3-yl)methyl]-8-[(4-hydroxyphenyl)methyl]-11-methyl-3,34-dithia-6,9,12,18,21,24,27,30-octazatricyclo[34.3.1.014,18]tetraconta-1(39),36(40),37-triene-7,10,13,19,22,25,28,31-octone
PubChem CID	166739783
Molecular Formula	C60H71F2N11O9S2
Molecular Weight	1192.43 g/mol
Exact Mass	1191.48
IUPAC Name	(8S,11S,14S,20S,23S,29S)-29-(4-aminobutyl)-20,23-bis[(5-fluoro-1H-indol-3-yl)methyl]-8-[(4-hydroxyphenyl)methyl]-11-methyl-3,34-dithia-6,9,12,18,21,24,27,30-octazatricyclo[34.3.1.014,18]tetraconta-1(39),36(40),37-triene-7,10,13,19,22,25,28,31-octone
SMILES	C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CCSCc2cccc(c2)CSCCNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChI	InChI=1S/C60H71F2N11O9S2/c1-35-55(77)71-49(25-36-10-14-43(74)15-11-36)57(79)64-20-23-84-34-38-7-4-6-37(24-38)33-83-22-18-53(75)69-48(8-2-3-19-63)56(78)67-32-54(76)70-50(26-39-30-65-46-16-12-41(61)28-44(39)46)58(80)72-51(60(82)73-21-5-9-52(73)59(81)68-35)27-40-31-66-47-17-13-42(62)29-45(40)47/h4,6-7,10-17,24,28-31,35,48-52,65-66,74H,2-3,5,8-9,18-23,25-27,32-34,63H2,1H3,(H,64,79)(H,67,78)(H,68,81)(H,69,75)(H,70,76)(H,71,77)(H,72,80)/t35-,48-,49-,50-,51-,52-/m0/s1
InChIKey	YKSIVDGGRIOYBF-SJIUAHLESA-N
XLogP	4.03
TPSA	301.84 Å²
H-Bond Donors	11
H-Bond Acceptors	12
Rotatable Bonds	10
Heavy Atoms	84
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1192.43
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S,20S,23S,29S)-29-(4-aminobutyl)-20,23-bis[(5-fluoro-1H-indol-3-yl)methyl]-8-[(4-hydroxyphenyl)methyl]-11-methyl-3,34-dithia-6,9,12,18,21,24,27,30-octazatricyclo[34.3.1.014,18]tetraconta-1(39),36(40),37-triene-7,10,13,19,22,25,28,31-octone?

The IUPAC name of (8S,11S,14S,20S,23S,29S)-29-(4-aminobutyl)-20,23-bis[(5-fluoro-1H-indol-3-yl)methyl]-8-[(4-hydroxyphenyl)methyl]-11-methyl-3,34-dithia-6,9,12,18,21,24,27,30-octazatricyclo[34.3.1.014,18]tetraconta-1(39),36(40),37-triene-7,10,13,19,22,25,28,31-octone (CID 166739783) is (8S,11S,14S,20S,23S,29S)-29-(4-aminobutyl)-20,23-bis[(5-fluoro-1H-indol-3-yl)methyl]-8-[(4-hydroxyphenyl)methyl]-11-methyl-3,34-dithia-6,9,12,18,21,24,27,30-octazatricyclo[34.3.1.014,18]tetraconta-1(39),36(40),37-triene-7,10,13,19,22,25,28,31-octone.

What is the SMILES notation for (8S,11S,14S,20S,23S,29S)-29-(4-aminobutyl)-20,23-bis[(5-fluoro-1H-indol-3-yl)methyl]-8-[(4-hydroxyphenyl)methyl]-11-methyl-3,34-dithia-6,9,12,18,21,24,27,30-octazatricyclo[34.3.1.014,18]tetraconta-1(39),36(40),37-triene-7,10,13,19,22,25,28,31-octone?

The canonical SMILES for (8S,11S,14S,20S,23S,29S)-29-(4-aminobutyl)-20,23-bis[(5-fluoro-1H-indol-3-yl)methyl]-8-[(4-hydroxyphenyl)methyl]-11-methyl-3,34-dithia-6,9,12,18,21,24,27,30-octazatricyclo[34.3.1.014,18]tetraconta-1(39),36(40),37-triene-7,10,13,19,22,25,28,31-octone is C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CCSCc2cccc(c2)CSCCNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O.

What is the InChIKey of (8S,11S,14S,20S,23S,29S)-29-(4-aminobutyl)-20,23-bis[(5-fluoro-1H-indol-3-yl)methyl]-8-[(4-hydroxyphenyl)methyl]-11-methyl-3,34-dithia-6,9,12,18,21,24,27,30-octazatricyclo[34.3.1.014,18]tetraconta-1(39),36(40),37-triene-7,10,13,19,22,25,28,31-octone?

The InChIKey is YKSIVDGGRIOYBF-SJIUAHLESA-N. The full InChI is InChI=1S/C60H71F2N11O9S2/c1-35-55(77)71-49(25-36-10-14-43(74)15-11-36)57(79)64-20-23-84-34-38-7-4-6-37(24-38)33-83-22-18-53(75)69-48(8-2-3-19-63)56(78)67-32-54(76)70-50(26-39-30-65-46-16-12-41(61)28-44(39)46)58(80)72-51(60(82)73-21-5-9-52(73)59(81)68-35)27-40-31-66-47-17-13-42(62)29-45(40)47/h4,6-7,10-17,24,28-31,35,48-52,65-66,74H,2-3,5,8-9,18-23,25-27,32-34,63H2,1H3,(H,64,79)(H,67,78)(H,68,81)(H,69,75)(H,70,76)(H,71,77)(H,72,80)/t35-,48-,49-,50-,51-,52-/m0/s1.

What are the key properties of (8S,11S,14S,20S,23S,29S)-29-(4-aminobutyl)-20,23-bis[(5-fluoro-1H-indol-3-yl)methyl]-8-[(4-hydroxyphenyl)methyl]-11-methyl-3,34-dithia-6,9,12,18,21,24,27,30-octazatricyclo[34.3.1.014,18]tetraconta-1(39),36(40),37-triene-7,10,13,19,22,25,28,31-octone?

Where does this data come from?

All data for (8S,11S,14S,20S,23S,29S)-29-(4-aminobutyl)-20,23-bis[(5-fluoro-1H-indol-3-yl)methyl]-8-[(4-hydroxyphenyl)methyl]-11-methyl-3,34-dithia-6,9,12,18,21,24,27,30-octazatricyclo[34.3.1.014,18]tetraconta-1(39),36(40),37-triene-7,10,13,19,22,25,28,31-octone is sourced from PubChem (CID 166739783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).