(3R,4S,5S,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[[(Z)-3-amino-4-hydrazinylbut-3-enyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-4-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

C41H76N4O12 — CID 143417578

IUPAC(3R,4S,5S,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[[(Z)-3-amino-4-hydrazinylbut-3-enyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-4-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)C(O[C@@H]2O[C@H](C)C[C@H](N(C)CC/C(N)=C/NN)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C41H76N4O12/c1-14-30-41(10,50)35(48)25(5)32(46)22(2)18-40(9,52-13)36(57-38-33(47)29(17-23(3)54-38)45(11)16-15-28(42)21-44-43)26(6)34(27(7)37(49)55-30)56-31-20-39(8,51-12)19-24(4)53-31/h21-27,29-31,33-36,38,44,47-48,50H,14-20,42-43H2,1-13H3/b28-21-/t22-,23-,24+,25+,26+,27-,29+,30-,31+,33-,34+,35-,36?,38+,39+,40-,41-/m1/s1
InChIKeyYSMHPDXMGAREIE-VRTNAYNPSA-N
MW817.07 g/mol
LogP2.49
Rot. Bonds12

About (3R,4S,5S,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[[(Z)-3-amino-4-hydrazinylbut-3-enyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-4-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

(3R,4S,5S,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[[(Z)-3-amino-4-hydrazinylbut-3-enyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-4-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (PubChem CID 143417578) has the molecular formula C41H76N4O12 and a molecular weight of 817.07 g/mol. Its IUPAC name is (3R,4S,5S,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[[(Z)-3-amino-4-hydrazinylbut-3-enyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-4-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.

Molecular Properties

Compound Name(3R,4S,5S,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[[(Z)-3-amino-4-hydrazinylbut-3-enyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-4-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
PubChem CID143417578
Molecular FormulaC41H76N4O12
Molecular Weight817.07 g/mol
Exact Mass816.55
IUPAC Name(3R,4S,5S,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[[(Z)-3-amino-4-hydrazinylbut-3-enyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-4-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)C(O[C@@H]2O[C@H](C)C[C@H](N(C)CC/C(N)=C/NN)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C41H76N4O12/c1-14-30-41(10,50)35(48)25(5)32(46)22(2)18-40(9,52-13)36(57-38-33(47)29(17-23(3)54-38)45(11)16-15-28(42)21-44-43)26(6)34(27(7)37(49)55-30)56-31-20-39(8,51-12)19-24(4)53-31/h21-27,29-31,33-36,38,44,47-48,50H,14-20,42-43H2,1-13H3/b28-21-/t22-,23-,24+,25+,26+,27-,29+,30-,31+,33-,34+,35-,36?,38+,39+,40-,41-/m1/s1
InChIKeyYSMHPDXMGAREIE-VRTNAYNPSA-N
XLogP2.49
TPSA226.75 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.07
LogP ≤ 52.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R,4S,5S,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[[(Z)-3-amino-4-hydrazinylbut-3-enyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-4-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione with MolForge

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Related Compounds

(3R,4S,5S,6R,7R,9S,11S,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 22726642
trans-(7R,13S)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(4R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 71296890
(3R,4S,5S,6R,7R,9R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 58593560
(3R,4R,5S,6S,7R,9S,11R,12R,13S,14S)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 124744628
(3R,4S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 87259944
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 90667874
(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5R,6S)-5-hydroxy-5-methanidyl-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione;ethanamine;yttrium
CID 59070471
(3R,4S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(1R,3S,4S,5R)-4-hydroxy-3-methoxy-3,5-dimethylcyclohexyl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 71052459
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[4-oxo-4-[(1R,5S)-3-oxo-8-azabicyclo[3.2.1]octan-8-yl]butyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 24894103
(3R,4S,5S,6R,7R,9R,11S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-prop-2-enoxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 59302464
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-prop-2-enoxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 59828320
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-6-[3-hydroxy-6-methyl-4-[methyl(trideuteriomethyl)amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 45038691

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[[(Z)-3-amino-4-hydrazinylbut-3-enyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-4-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
The IUPAC name of (3R,4S,5S,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[[(Z)-3-amino-4-hydrazinylbut-3-enyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-4-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (CID 143417578) is (3R,4S,5S,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[[(Z)-3-amino-4-hydrazinylbut-3-enyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-4-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.
What is the SMILES notation for (3R,4S,5S,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[[(Z)-3-amino-4-hydrazinylbut-3-enyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-4-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
The canonical SMILES for (3R,4S,5S,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[[(Z)-3-amino-4-hydrazinylbut-3-enyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-4-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)C(O[C@@H]2O[C@H](C)C[C@H](N(C)CC/C(N)=C/NN)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of (3R,4S,5S,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[[(Z)-3-amino-4-hydrazinylbut-3-enyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-4-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
The InChIKey is YSMHPDXMGAREIE-VRTNAYNPSA-N. The full InChI is InChI=1S/C41H76N4O12/c1-14-30-41(10,50)35(48)25(5)32(46)22(2)18-40(9,52-13)36(57-38-33(47)29(17-23(3)54-38)45(11)16-15-28(42)21-44-43)26(6)34(27(7)37(49)55-30)56-31-20-39(8,51-12)19-24(4)53-31/h21-27,29-31,33-36,38,44,47-48,50H,14-20,42-43H2,1-13H3/b28-21-/t22-,23-,24+,25+,26+,27-,29+,30-,31+,33-,34+,35-,36?,38+,39+,40-,41-/m1/s1.
What are the key properties of (3R,4S,5S,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[[(Z)-3-amino-4-hydrazinylbut-3-enyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-4-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
(3R,4S,5S,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[[(Z)-3-amino-4-hydrazinylbut-3-enyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-4-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione has a molecular weight of 817.07 g/mol, XLogP of 2.49, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[[(Z)-3-amino-4-hydrazinylbut-3-enyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-4-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 143417578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).