(9S,15S,18S,24R,27S,30R)-24-[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-27-[(1-iodo-5-methylindol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-7,9,30-trimethyl-4,7,13,16,19,22,28,31,38-nonazatricyclo[38.2.2.09,13]tetratetraconta-1(43),40(44),41-triene-3,8,14,17,20,23,26,29,32,37-decone

C69H81FIN13O11 — CID 170150585

IUPAC(9S,15S,18S,24R,27S,30R)-24-[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-27-[(1-iodo-5-methylindol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-7,9,30-trimethyl-4,7,13,16,19,22,28,31,38-nonazatricyclo[38.2.2.09,13]tetratetraconta-1(43),40(44),41-triene-3,8,14,17,20,23,26,29,32,37-decone
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)CC(=O)[C@H](Cc3cn(I)c4ccc(C)cc34)NC(=O)[C@@H](C)NC(=O)CCCCC(=O)NCc3ccc(cc3)CC(=O)NCCN(C)C(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C69H81FIN13O11/c1-41-11-22-58-53(27-41)48(39-84(58)71)31-55-59(85)32-46(30-47-36-74-54-21-18-49(70)33-52(47)54)65(91)76-38-63(89)79-56(34-50-37-72-40-77-50)66(92)81-57(28-43-16-19-51(95-5)20-17-43)67(93)83-25-8-23-69(83,3)68(94)82(4)26-24-73-62(88)29-44-12-14-45(15-13-44)35-75-60(86)9-6-7-10-61(87)78-42(2)64(90)80-55/h11-22,27,33,36-37,39-40,42,46,55-57,74H,6-10,23-26,28-32,34-35,38H2,1-5H3,(H,72,77)(H,73,88)(H,75,86)(H,76,91)(H,78,87)(H,79,89)(H,80,90)(H,81,92)/t42-,46-,55+,56+,57+,69+/m1/s1
InChIKeySBJAQCCNSSRWJA-LAJVALOZSA-N
MW1414.39 g/mol
LogP4.81
Rot. Bonds9

About (9S,15S,18S,24R,27S,30R)-24-[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-27-[(1-iodo-5-methylindol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-7,9,30-trimethyl-4,7,13,16,19,22,28,31,38-nonazatricyclo[38.2.2.09,13]tetratetraconta-1(43),40(44),41-triene-3,8,14,17,20,23,26,29,32,37-decone

(9S,15S,18S,24R,27S,30R)-24-[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-27-[(1-iodo-5-methylindol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-7,9,30-trimethyl-4,7,13,16,19,22,28,31,38-nonazatricyclo[38.2.2.09,13]tetratetraconta-1(43),40(44),41-triene-3,8,14,17,20,23,26,29,32,37-decone (PubChem CID 170150585) has the molecular formula C69H81FIN13O11 and a molecular weight of 1414.39 g/mol. Its IUPAC name is (9S,15S,18S,24R,27S,30R)-24-[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-27-[(1-iodo-5-methylindol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-7,9,30-trimethyl-4,7,13,16,19,22,28,31,38-nonazatricyclo[38.2.2.09,13]tetratetraconta-1(43),40(44),41-triene-3,8,14,17,20,23,26,29,32,37-decone.

Molecular Properties

Compound Name(9S,15S,18S,24R,27S,30R)-24-[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-27-[(1-iodo-5-methylindol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-7,9,30-trimethyl-4,7,13,16,19,22,28,31,38-nonazatricyclo[38.2.2.09,13]tetratetraconta-1(43),40(44),41-triene-3,8,14,17,20,23,26,29,32,37-decone
PubChem CID170150585
Molecular FormulaC69H81FIN13O11
Molecular Weight1414.39 g/mol
Exact Mass1413.52
IUPAC Name(9S,15S,18S,24R,27S,30R)-24-[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-27-[(1-iodo-5-methylindol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-7,9,30-trimethyl-4,7,13,16,19,22,28,31,38-nonazatricyclo[38.2.2.09,13]tetratetraconta-1(43),40(44),41-triene-3,8,14,17,20,23,26,29,32,37-decone
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)CC(=O)[C@H](Cc3cn(I)c4ccc(C)cc34)NC(=O)[C@@H](C)NC(=O)CCCCC(=O)NCc3ccc(cc3)CC(=O)NCCN(C)C(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C69H81FIN13O11/c1-41-11-22-58-53(27-41)48(39-84(58)71)31-55-59(85)32-46(30-47-36-74-54-21-18-49(70)33-52(47)54)65(91)76-38-63(89)79-56(34-50-37-72-40-77-50)66(92)81-57(28-43-16-19-51(95-5)20-17-43)67(93)83-25-8-23-69(83,3)68(94)82(4)26-24-73-62(88)29-44-12-14-45(15-13-44)35-75-60(86)9-6-7-10-61(87)78-42(2)64(90)80-55/h11-22,27,33,36-37,39-40,42,46,55-57,74H,6-10,23-26,28-32,34-35,38H2,1-5H3,(H,72,77)(H,73,88)(H,75,86)(H,76,91)(H,78,87)(H,79,89)(H,80,90)(H,81,92)/t42-,46-,55+,56+,57+,69+/m1/s1
InChIKeySBJAQCCNSSRWJA-LAJVALOZSA-N
XLogP4.81
TPSA320.02 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001414.39
LogP ≤ 54.81
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (9S,15S,18S,24R,27S,30R)-24-[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-27-[(1-iodo-5-methylindol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-7,9,30-trimethyl-4,7,13,16,19,22,28,31,38-nonazatricyclo[38.2.2.09,13]tetratetraconta-1(43),40(44),41-triene-3,8,14,17,20,23,26,29,32,37-decone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S,15S,18S,24R,27S,30R)-24-[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-27-[(1-iodo-5-methylindol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-7,9,30-trimethyl-4,7,13,16,19,22,28,31,38-nonazatricyclo[38.2.2.09,13]tetratetraconta-1(43),40(44),41-triene-3,8,14,17,20,23,26,29,32,37-decone?
The IUPAC name of (9S,15S,18S,24R,27S,30R)-24-[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-27-[(1-iodo-5-methylindol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-7,9,30-trimethyl-4,7,13,16,19,22,28,31,38-nonazatricyclo[38.2.2.09,13]tetratetraconta-1(43),40(44),41-triene-3,8,14,17,20,23,26,29,32,37-decone (CID 170150585) is (9S,15S,18S,24R,27S,30R)-24-[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-27-[(1-iodo-5-methylindol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-7,9,30-trimethyl-4,7,13,16,19,22,28,31,38-nonazatricyclo[38.2.2.09,13]tetratetraconta-1(43),40(44),41-triene-3,8,14,17,20,23,26,29,32,37-decone.
What is the SMILES notation for (9S,15S,18S,24R,27S,30R)-24-[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-27-[(1-iodo-5-methylindol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-7,9,30-trimethyl-4,7,13,16,19,22,28,31,38-nonazatricyclo[38.2.2.09,13]tetratetraconta-1(43),40(44),41-triene-3,8,14,17,20,23,26,29,32,37-decone?
The canonical SMILES for (9S,15S,18S,24R,27S,30R)-24-[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-27-[(1-iodo-5-methylindol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-7,9,30-trimethyl-4,7,13,16,19,22,28,31,38-nonazatricyclo[38.2.2.09,13]tetratetraconta-1(43),40(44),41-triene-3,8,14,17,20,23,26,29,32,37-decone is COc1ccc(C[C@@H]2NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)CC(=O)[C@H](Cc3cn(I)c4ccc(C)cc34)NC(=O)[C@@H](C)NC(=O)CCCCC(=O)NCc3ccc(cc3)CC(=O)NCCN(C)C(=O)[C@]3(C)CCCN3C2=O)cc1.
What is the InChIKey of (9S,15S,18S,24R,27S,30R)-24-[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-27-[(1-iodo-5-methylindol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-7,9,30-trimethyl-4,7,13,16,19,22,28,31,38-nonazatricyclo[38.2.2.09,13]tetratetraconta-1(43),40(44),41-triene-3,8,14,17,20,23,26,29,32,37-decone?
The InChIKey is SBJAQCCNSSRWJA-LAJVALOZSA-N. The full InChI is InChI=1S/C69H81FIN13O11/c1-41-11-22-58-53(27-41)48(39-84(58)71)31-55-59(85)32-46(30-47-36-74-54-21-18-49(70)33-52(47)54)65(91)76-38-63(89)79-56(34-50-37-72-40-77-50)66(92)81-57(28-43-16-19-51(95-5)20-17-43)67(93)83-25-8-23-69(83,3)68(94)82(4)26-24-73-62(88)29-44-12-14-45(15-13-44)35-75-60(86)9-6-7-10-61(87)78-42(2)64(90)80-55/h11-22,27,33,36-37,39-40,42,46,55-57,74H,6-10,23-26,28-32,34-35,38H2,1-5H3,(H,72,77)(H,73,88)(H,75,86)(H,76,91)(H,78,87)(H,79,89)(H,80,90)(H,81,92)/t42-,46-,55+,56+,57+,69+/m1/s1.
What are the key properties of (9S,15S,18S,24R,27S,30R)-24-[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-27-[(1-iodo-5-methylindol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-7,9,30-trimethyl-4,7,13,16,19,22,28,31,38-nonazatricyclo[38.2.2.09,13]tetratetraconta-1(43),40(44),41-triene-3,8,14,17,20,23,26,29,32,37-decone?
(9S,15S,18S,24R,27S,30R)-24-[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-27-[(1-iodo-5-methylindol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-7,9,30-trimethyl-4,7,13,16,19,22,28,31,38-nonazatricyclo[38.2.2.09,13]tetratetraconta-1(43),40(44),41-triene-3,8,14,17,20,23,26,29,32,37-decone has a molecular weight of 1414.39 g/mol, XLogP of 4.81, 9 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,15S,18S,24R,27S,30R)-24-[(5-fluoro-1H-indol-3-yl)methyl]-18-(1H-imidazol-5-ylmethyl)-27-[(1-iodo-5-methylindol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-7,9,30-trimethyl-4,7,13,16,19,22,28,31,38-nonazatricyclo[38.2.2.09,13]tetratetraconta-1(43),40(44),41-triene-3,8,14,17,20,23,26,29,32,37-decone is sourced from PubChem (CID 170150585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).