(1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione

C59H83N3O6 — CID 163074390

IUPAC(1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione
SMILESCNCC[C@]1(C)C(=O)CC[C@@]2(C)[C@H]3[C@H](O)[C@@H]4Cn5cc(Cc6cc(C7CCCCC7)cc(C7CCOCC7)c6)c6[nH]cc(c65)CC[C@@](C)(C[C@@H](O)[C@H]5OC5(C)C)C5=C4[C@](C)(CC5=O)[C@@]3(C)CC[C@H]21
InChIInChI=1S/C59H83N3O6/c1-54(2)53(68-54)44(64)30-55(3)19-14-38-32-61-49-41(28-35-26-39(36-12-10-9-11-13-36)29-40(27-35)37-17-24-67-25-18-37)33-62(50(38)49)34-42-47-48(55)43(63)31-59(47,7)58(6)21-15-45-56(4,22-23-60-8)46(65)16-20-57(45,5)52(58)51(42)66/h26-27,29,32-33,36-37,42,44-45,51-53,60-61,64,66H,9-25,28,30-31,34H2,1-8H3/t42-,44-,45+,51-,52-,53-,55+,56+,57-,58+,59+/m1/s1
InChIKeyBUXIBBAUWBCSDP-WWRPSPCKSA-N
MW930.33 g/mol
LogP10.67
Rot. Bonds10

About (1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione

(1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione (PubChem CID 163074390) has the molecular formula C59H83N3O6 and a molecular weight of 930.33 g/mol. Its IUPAC name is (1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione.

Molecular Properties

Compound Name(1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione
PubChem CID163074390
Molecular FormulaC59H83N3O6
Molecular Weight930.33 g/mol
Exact Mass929.63
IUPAC Name(1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione
SMILESCNCC[C@]1(C)C(=O)CC[C@@]2(C)[C@H]3[C@H](O)[C@@H]4Cn5cc(Cc6cc(C7CCCCC7)cc(C7CCOCC7)c6)c6[nH]cc(c65)CC[C@@](C)(C[C@@H](O)[C@H]5OC5(C)C)C5=C4[C@](C)(CC5=O)[C@@]3(C)CC[C@H]21
InChIInChI=1S/C59H83N3O6/c1-54(2)53(68-54)44(64)30-55(3)19-14-38-32-61-49-41(28-35-26-39(36-12-10-9-11-13-36)29-40(27-35)37-17-24-67-25-18-37)33-62(50(38)49)34-42-47-48(55)43(63)31-59(47,7)58(6)21-15-45-56(4,22-23-60-8)46(65)16-20-57(45,5)52(58)51(42)66/h26-27,29,32-33,36-37,42,44-45,51-53,60-61,64,66H,9-25,28,30-31,34H2,1-8H3/t42-,44-,45+,51-,52-,53-,55+,56+,57-,58+,59+/m1/s1
InChIKeyBUXIBBAUWBCSDP-WWRPSPCKSA-N
XLogP10.67
TPSA129.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.33
LogP ≤ 510.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione?
The IUPAC name of (1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione (CID 163074390) is (1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione.
What is the SMILES notation for (1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione?
The canonical SMILES for (1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione is CNCC[C@]1(C)C(=O)CC[C@@]2(C)[C@H]3[C@H](O)[C@@H]4Cn5cc(Cc6cc(C7CCCCC7)cc(C7CCOCC7)c6)c6[nH]cc(c65)CC[C@@](C)(C[C@@H](O)[C@H]5OC5(C)C)C5=C4[C@](C)(CC5=O)[C@@]3(C)CC[C@H]21.
What is the InChIKey of (1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione?
The InChIKey is BUXIBBAUWBCSDP-WWRPSPCKSA-N. The full InChI is InChI=1S/C59H83N3O6/c1-54(2)53(68-54)44(64)30-55(3)19-14-38-32-61-49-41(28-35-26-39(36-12-10-9-11-13-36)29-40(27-35)37-17-24-67-25-18-37)33-62(50(38)49)34-42-47-48(55)43(63)31-59(47,7)58(6)21-15-45-56(4,22-23-60-8)46(65)16-20-57(45,5)52(58)51(42)66/h26-27,29,32-33,36-37,42,44-45,51-53,60-61,64,66H,9-25,28,30-31,34H2,1-8H3/t42-,44-,45+,51-,52-,53-,55+,56+,57-,58+,59+/m1/s1.
What are the key properties of (1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione?
(1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione has a molecular weight of 930.33 g/mol, XLogP of 10.67, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione is sourced from PubChem (CID 163074390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).