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

C56H77N3O6 — CID 162906016

IUPAC(1R,2S,3R,3'R,4R,8S,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,12,13,17-tetramethyl-3'-(methylamino)-24-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]spiro[22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-8,1'-cyclohexane]-7,15-dione
SMILESCN[C@@H]1CCC[C@@]2(C1)C(=O)CC[C@@]1(C)[C@H]3[C@H](O)[C@H]4Cn5cc(Cc6cc(C)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/C56H77N3O6/c1-32-22-33(24-36(23-32)34-14-20-64-21-15-34)25-37-30-59-31-39-44-45(52(4,27-41(61)50-51(2,3)65-50)17-11-35-29-58-46(37)47(35)59)40(60)28-55(44,7)54(6)19-12-42-53(5,49(54)48(39)63)18-13-43(62)56(42)16-9-10-38(26-56)57-8/h22-24,29-30,34,38-39,41-42,48-50,57-58,61,63H,9-21,25-28,31H2,1-8H3/t38-,39+,41-,42-,48-,49-,50-,52+,53-,54+,55+,56+/m1/s1
InChIKeyFZGSEAMXNFEYMW-XQKDIBMKSA-N
MW888.25 g/mol
LogP9.46
Rot. Bonds7

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

(1R,2S,3R,3'R,4R,8S,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,12,13,17-tetramethyl-3'-(methylamino)-24-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]spiro[22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-8,1'-cyclohexane]-7,15-dione (PubChem CID 162906016) has the molecular formula C56H77N3O6 and a molecular weight of 888.25 g/mol. Its IUPAC name is (1R,2S,3R,3'R,4R,8S,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,12,13,17-tetramethyl-3'-(methylamino)-24-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]spiro[22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-8,1'-cyclohexane]-7,15-dione.

Molecular Properties

Compound Name(1R,2S,3R,3'R,4R,8S,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,12,13,17-tetramethyl-3'-(methylamino)-24-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]spiro[22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-8,1'-cyclohexane]-7,15-dione
PubChem CID162906016
Molecular FormulaC56H77N3O6
Molecular Weight888.25 g/mol
Exact Mass887.58
IUPAC Name(1R,2S,3R,3'R,4R,8S,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,12,13,17-tetramethyl-3'-(methylamino)-24-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]spiro[22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-8,1'-cyclohexane]-7,15-dione
SMILESCN[C@@H]1CCC[C@@]2(C1)C(=O)CC[C@@]1(C)[C@H]3[C@H](O)[C@H]4Cn5cc(Cc6cc(C)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/C56H77N3O6/c1-32-22-33(24-36(23-32)34-14-20-64-21-15-34)25-37-30-59-31-39-44-45(52(4,27-41(61)50-51(2,3)65-50)17-11-35-29-58-46(37)47(35)59)40(60)28-55(44,7)54(6)19-12-42-53(5,49(54)48(39)63)18-13-43(62)56(42)16-9-10-38(26-56)57-8/h22-24,29-30,34,38-39,41-42,48-50,57-58,61,63H,9-21,25-28,31H2,1-8H3/t38-,39+,41-,42-,48-,49-,50-,52+,53-,54+,55+,56+/m1/s1
InChIKeyFZGSEAMXNFEYMW-XQKDIBMKSA-N
XLogP9.46
TPSA129.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.25
LogP ≤ 59.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,3'R,4R,8S,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,12,13,17-tetramethyl-3'-(methylamino)-24-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]spiro[22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-8,1'-cyclohexane]-7,15-dione?
The IUPAC name of (1R,2S,3R,3'R,4R,8S,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,12,13,17-tetramethyl-3'-(methylamino)-24-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]spiro[22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-8,1'-cyclohexane]-7,15-dione (CID 162906016) is (1R,2S,3R,3'R,4R,8S,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,12,13,17-tetramethyl-3'-(methylamino)-24-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]spiro[22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-8,1'-cyclohexane]-7,15-dione.
What is the SMILES notation for (1R,2S,3R,3'R,4R,8S,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,12,13,17-tetramethyl-3'-(methylamino)-24-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]spiro[22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-8,1'-cyclohexane]-7,15-dione?
The canonical SMILES for (1R,2S,3R,3'R,4R,8S,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,12,13,17-tetramethyl-3'-(methylamino)-24-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]spiro[22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-8,1'-cyclohexane]-7,15-dione is CN[C@@H]1CCC[C@@]2(C1)C(=O)CC[C@@]1(C)[C@H]3[C@H](O)[C@H]4Cn5cc(Cc6cc(C)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 (1R,2S,3R,3'R,4R,8S,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,12,13,17-tetramethyl-3'-(methylamino)-24-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]spiro[22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-8,1'-cyclohexane]-7,15-dione?
The InChIKey is FZGSEAMXNFEYMW-XQKDIBMKSA-N. The full InChI is InChI=1S/C56H77N3O6/c1-32-22-33(24-36(23-32)34-14-20-64-21-15-34)25-37-30-59-31-39-44-45(52(4,27-41(61)50-51(2,3)65-50)17-11-35-29-58-46(37)47(35)59)40(60)28-55(44,7)54(6)19-12-42-53(5,49(54)48(39)63)18-13-43(62)56(42)16-9-10-38(26-56)57-8/h22-24,29-30,34,38-39,41-42,48-50,57-58,61,63H,9-21,25-28,31H2,1-8H3/t38-,39+,41-,42-,48-,49-,50-,52+,53-,54+,55+,56+/m1/s1.
What are the key properties of (1R,2S,3R,3'R,4R,8S,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,12,13,17-tetramethyl-3'-(methylamino)-24-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]spiro[22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-8,1'-cyclohexane]-7,15-dione?
(1R,2S,3R,3'R,4R,8S,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,12,13,17-tetramethyl-3'-(methylamino)-24-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]spiro[22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-8,1'-cyclohexane]-7,15-dione has a molecular weight of 888.25 g/mol, XLogP of 9.46, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,3'R,4R,8S,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,12,13,17-tetramethyl-3'-(methylamino)-24-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]spiro[22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-8,1'-cyclohexane]-7,15-dione is sourced from PubChem (CID 162906016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).