(1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-15-[2-(4-phenanthren-9-yltriazol-1-yl)ethyl]-5-oxabicyclo[9.5.0]hexadeca-8,10-diene-4,12-dione

C54H72N4O13 — CID 130456191

IUPAC(1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-15-[2-(4-phenanthren-9-yltriazol-1-yl)ethyl]-5-oxabicyclo[9.5.0]hexadeca-8,10-diene-4,12-dione
SMILESCC[C@H]1OC(=O)C[C@@H](O)[C@@H]2/C(=C\C(C)=C\[C@@H]1COC1OC(C)C(O)C(OC)C1OC)C(=O)[C@H](C)C[C@H](CCn1cc(-c3cc4ccccc4c4ccccc34)nn1)[C@@H]2O[C@@H]1O[C@H](C)C(O)C(N(C)C)C1O
InChIInChI=1S/C54H72N4O13/c1-10-42-34(27-67-54-52(66-9)51(65-8)48(63)31(5)69-54)21-28(2)22-39-44(41(59)25-43(60)70-42)50(71-53-49(64)45(57(6)7)47(62)30(4)68-53)33(23-29(3)46(39)61)19-20-58-26-40(55-56-58)38-24-32-15-11-12-16-35(32)36-17-13-14-18-37(36)38/h11-18,21-22,24,26,29-31,33-34,41-42,44-45,47-54,59,62-64H,10,19-20,23,25,27H2,1-9H3/b28-21+,39-22+/t29-,30-,31?,33+,34-,41-,42-,44+,45?,47?,48?,49?,50+,51?,52?,53+,54?/m1/s1
InChIKeyWWOVTUUWYDCGGR-PNKXBFOTSA-N
MW985.18 g/mol
LogP4.99
Rot. Bonds13

About (1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-15-[2-(4-phenanthren-9-yltriazol-1-yl)ethyl]-5-oxabicyclo[9.5.0]hexadeca-8,10-diene-4,12-dione

(1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-15-[2-(4-phenanthren-9-yltriazol-1-yl)ethyl]-5-oxabicyclo[9.5.0]hexadeca-8,10-diene-4,12-dione (PubChem CID 130456191) has the molecular formula C54H72N4O13 and a molecular weight of 985.18 g/mol. Its IUPAC name is (1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-15-[2-(4-phenanthren-9-yltriazol-1-yl)ethyl]-5-oxabicyclo[9.5.0]hexadeca-8,10-diene-4,12-dione.

Molecular Properties

Compound Name(1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-15-[2-(4-phenanthren-9-yltriazol-1-yl)ethyl]-5-oxabicyclo[9.5.0]hexadeca-8,10-diene-4,12-dione
PubChem CID130456191
Molecular FormulaC54H72N4O13
Molecular Weight985.18 g/mol
Exact Mass984.51
IUPAC Name(1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-15-[2-(4-phenanthren-9-yltriazol-1-yl)ethyl]-5-oxabicyclo[9.5.0]hexadeca-8,10-diene-4,12-dione
SMILESCC[C@H]1OC(=O)C[C@@H](O)[C@@H]2/C(=C\C(C)=C\[C@@H]1COC1OC(C)C(O)C(OC)C1OC)C(=O)[C@H](C)C[C@H](CCn1cc(-c3cc4ccccc4c4ccccc34)nn1)[C@@H]2O[C@@H]1O[C@H](C)C(O)C(N(C)C)C1O
InChIInChI=1S/C54H72N4O13/c1-10-42-34(27-67-54-52(66-9)51(65-8)48(63)31(5)69-54)21-28(2)22-39-44(41(59)25-43(60)70-42)50(71-53-49(64)45(57(6)7)47(62)30(4)68-53)33(23-29(3)46(39)61)19-20-58-26-40(55-56-58)38-24-32-15-11-12-16-35(32)36-17-13-14-18-37(36)38/h11-18,21-22,24,26,29-31,33-34,41-42,44-45,47-54,59,62-64H,10,19-20,23,25,27H2,1-9H3/b28-21+,39-22+/t29-,30-,31?,33+,34-,41-,42-,44+,45?,47?,48?,49?,50+,51?,52?,53+,54?/m1/s1
InChIKeyWWOVTUUWYDCGGR-PNKXBFOTSA-N
XLogP4.99
TPSA213.62 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.18
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-15-[2-(4-phenanthren-9-yltriazol-1-yl)ethyl]-5-oxabicyclo[9.5.0]hexadeca-8,10-diene-4,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-15-[2-(4-phenanthren-9-yltriazol-1-yl)ethyl]-5-oxabicyclo[9.5.0]hexadeca-8,10-diene-4,12-dione?
The IUPAC name of (1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-15-[2-(4-phenanthren-9-yltriazol-1-yl)ethyl]-5-oxabicyclo[9.5.0]hexadeca-8,10-diene-4,12-dione (CID 130456191) is (1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-15-[2-(4-phenanthren-9-yltriazol-1-yl)ethyl]-5-oxabicyclo[9.5.0]hexadeca-8,10-diene-4,12-dione.
What is the SMILES notation for (1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-15-[2-(4-phenanthren-9-yltriazol-1-yl)ethyl]-5-oxabicyclo[9.5.0]hexadeca-8,10-diene-4,12-dione?
The canonical SMILES for (1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-15-[2-(4-phenanthren-9-yltriazol-1-yl)ethyl]-5-oxabicyclo[9.5.0]hexadeca-8,10-diene-4,12-dione is CC[C@H]1OC(=O)C[C@@H](O)[C@@H]2/C(=C\C(C)=C\[C@@H]1COC1OC(C)C(O)C(OC)C1OC)C(=O)[C@H](C)C[C@H](CCn1cc(-c3cc4ccccc4c4ccccc34)nn1)[C@@H]2O[C@@H]1O[C@H](C)C(O)C(N(C)C)C1O.
What is the InChIKey of (1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-15-[2-(4-phenanthren-9-yltriazol-1-yl)ethyl]-5-oxabicyclo[9.5.0]hexadeca-8,10-diene-4,12-dione?
The InChIKey is WWOVTUUWYDCGGR-PNKXBFOTSA-N. The full InChI is InChI=1S/C54H72N4O13/c1-10-42-34(27-67-54-52(66-9)51(65-8)48(63)31(5)69-54)21-28(2)22-39-44(41(59)25-43(60)70-42)50(71-53-49(64)45(57(6)7)47(62)30(4)68-53)33(23-29(3)46(39)61)19-20-58-26-40(55-56-58)38-24-32-15-11-12-16-35(32)36-17-13-14-18-37(36)38/h11-18,21-22,24,26,29-31,33-34,41-42,44-45,47-54,59,62-64H,10,19-20,23,25,27H2,1-9H3/b28-21+,39-22+/t29-,30-,31?,33+,34-,41-,42-,44+,45?,47?,48?,49?,50+,51?,52?,53+,54?/m1/s1.
What are the key properties of (1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-15-[2-(4-phenanthren-9-yltriazol-1-yl)ethyl]-5-oxabicyclo[9.5.0]hexadeca-8,10-diene-4,12-dione?
(1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-15-[2-(4-phenanthren-9-yltriazol-1-yl)ethyl]-5-oxabicyclo[9.5.0]hexadeca-8,10-diene-4,12-dione has a molecular weight of 985.18 g/mol, XLogP of 4.99, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-15-[2-(4-phenanthren-9-yltriazol-1-yl)ethyl]-5-oxabicyclo[9.5.0]hexadeca-8,10-diene-4,12-dione is sourced from PubChem (CID 130456191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).