(E)-1-[(1S,2S,9R,17R)-2,12-dihydroxy-7,18-dimethyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]-5-phenylpent-1-en-3-one

C31H32N2O4 — CID 42608550

IUPAC(E)-1-[(1S,2S,9R,17R)-2,12-dihydroxy-7,18-dimethyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]-5-phenylpent-1-en-3-one
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(cc(/C=C/C(=O)CCc4ccccc4)n2C)C[C@@]3(O)[C@H]1C5
InChIInChI=1S/C31H32N2O4/c1-32-15-14-30-26-20-9-13-24(35)28(26)37-29(30)27-21(18-31(30,36)25(32)17-20)16-22(33(27)2)10-12-23(34)11-8-19-6-4-3-5-7-19/h3-7,9-10,12-13,16,25,29,35-36H,8,11,14-15,17-18H2,1-2H3/b12-10+/t25-,29+,30+,31-/m1/s1
InChIKeyDJFMNISYWFKWJK-APKKWQIUSA-N
MW496.61 g/mol
LogP3.86
Rot. Bonds5

About (E)-1-[(1S,2S,9R,17R)-2,12-dihydroxy-7,18-dimethyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]-5-phenylpent-1-en-3-one

(E)-1-[(1S,2S,9R,17R)-2,12-dihydroxy-7,18-dimethyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]-5-phenylpent-1-en-3-one (PubChem CID 42608550) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is (E)-1-[(1S,2S,9R,17R)-2,12-dihydroxy-7,18-dimethyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]-5-phenylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-[(1S,2S,9R,17R)-2,12-dihydroxy-7,18-dimethyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]-5-phenylpent-1-en-3-one
PubChem CID42608550
Molecular FormulaC31H32N2O4
Molecular Weight496.61 g/mol
Exact Mass496.24
IUPAC Name(E)-1-[(1S,2S,9R,17R)-2,12-dihydroxy-7,18-dimethyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]-5-phenylpent-1-en-3-one
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(cc(/C=C/C(=O)CCc4ccccc4)n2C)C[C@@]3(O)[C@H]1C5
InChIInChI=1S/C31H32N2O4/c1-32-15-14-30-26-20-9-13-24(35)28(26)37-29(30)27-21(18-31(30,36)25(32)17-20)16-22(33(27)2)10-12-23(34)11-8-19-6-4-3-5-7-19/h3-7,9-10,12-13,16,25,29,35-36H,8,11,14-15,17-18H2,1-2H3/b12-10+/t25-,29+,30+,31-/m1/s1
InChIKeyDJFMNISYWFKWJK-APKKWQIUSA-N
XLogP3.86
TPSA74.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[(1S,2S,9R,17R)-2,12-dihydroxy-7,18-dimethyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]-5-phenylpent-1-en-3-one with MolForge

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Related Compounds

(E)-1-[(1S,2S,9R,17S)-12-hydroxy-2-methoxy-7,18-dimethyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]-5-phenylpent-1-en-3-one
CID 25056220
1-[(1S,2S,9R,17R)-2,12-dihydroxy-7,18-dimethyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]-5-phenylpentan-3-one
CID 42608549
(E)-1-[(1S,2S,9S,17S)-18-(cyclopropylmethyl)-2,12-dihydroxy-7-methyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]oct-1-en-3-one
CID 46934881
(E)-1-[(1S,2S,17S)-18-(cyclopropylmethyl)-2,12-dihydroxy-7-methyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]oct-1-en-3-one
CID 25056996
(1S,2S,8S,9S,13R,21R,25R,33S)-12,34-dimethyl-20,26-dioxa-12,23,34-triazaundecacyclo[25.9.1.19,15.01,25.02,33.04,24.06,22.08,13.09,21.031,37.019,38]octatriaconta-4,6(22),15(38),16,18,23,27,29,31(37)-nonaene-2,8,18,28-tetrol
CID 15967563
(4R,4aS,7aR)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70950653
(1S,2S)-11-benzyl-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 130467441
(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrobromide
CID 140665547
N-[(1S)-2,17-dihydroxy-23-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-5-yl]acetamide
CID 136601302
(7Z)-7-[(Z)-(4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene)hydrazinylidene]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 5479908
[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-hydroxy-2-phenylacetate;hydrochloride
CID 140789496
N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)propanamide
CID 70218345

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1S,2S,9R,17R)-2,12-dihydroxy-7,18-dimethyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]-5-phenylpent-1-en-3-one?
The IUPAC name of (E)-1-[(1S,2S,9R,17R)-2,12-dihydroxy-7,18-dimethyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]-5-phenylpent-1-en-3-one (CID 42608550) is (E)-1-[(1S,2S,9R,17R)-2,12-dihydroxy-7,18-dimethyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]-5-phenylpent-1-en-3-one.
What is the SMILES notation for (E)-1-[(1S,2S,9R,17R)-2,12-dihydroxy-7,18-dimethyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]-5-phenylpent-1-en-3-one?
The canonical SMILES for (E)-1-[(1S,2S,9R,17R)-2,12-dihydroxy-7,18-dimethyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]-5-phenylpent-1-en-3-one is CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(cc(/C=C/C(=O)CCc4ccccc4)n2C)C[C@@]3(O)[C@H]1C5.
What is the InChIKey of (E)-1-[(1S,2S,9R,17R)-2,12-dihydroxy-7,18-dimethyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]-5-phenylpent-1-en-3-one?
The InChIKey is DJFMNISYWFKWJK-APKKWQIUSA-N. The full InChI is InChI=1S/C31H32N2O4/c1-32-15-14-30-26-20-9-13-24(35)28(26)37-29(30)27-21(18-31(30,36)25(32)17-20)16-22(33(27)2)10-12-23(34)11-8-19-6-4-3-5-7-19/h3-7,9-10,12-13,16,25,29,35-36H,8,11,14-15,17-18H2,1-2H3/b12-10+/t25-,29+,30+,31-/m1/s1.
What are the key properties of (E)-1-[(1S,2S,9R,17R)-2,12-dihydroxy-7,18-dimethyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]-5-phenylpent-1-en-3-one?
(E)-1-[(1S,2S,9R,17R)-2,12-dihydroxy-7,18-dimethyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]-5-phenylpent-1-en-3-one has a molecular weight of 496.61 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1S,2S,9R,17R)-2,12-dihydroxy-7,18-dimethyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]-5-phenylpent-1-en-3-one is sourced from PubChem (CID 42608550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).