CID 59894825

C37H64AcNO8 — CID 59894825

IUPAC—
SMILESCCC[C@H]1OC(=O)[C@H](C)C(OC2CC(C)[CH]C(C)O2)[C@H](C)C(OC2OC(C)CC(N(C)C)C2O)[C@@H](C)C[C@@H](C)C(=O)/C(C)=C/C1C.[Ac]
InChIInChI=1S/C37H64NO8.Ac/c1-13-14-30-21(3)17-22(4)32(39)23(5)18-24(6)34(46-37-33(40)29(38(11)12)19-26(8)43-37)27(9)35(28(10)36(41)44-30)45-31-16-20(2)15-25(7)42-31;/h15,17,20-21,23-31,33-35,37,40H,13-14,16,18-19H2,1-12H3;/b22-17+;/t20?,21?,23-,24+,25?,26?,27-,28-,29?,30-,31?,33?,34?,35?,37?;/m1./s1
InChIKeyRCODPZVNEARXEP-BFHMDTIPSA-N
MW877.92 g/mol
LogP5.97
Rot. Bonds7

About CID 59894825

CID 59894825 (PubChem CID 59894825) has the molecular formula C37H64AcNO8 and a molecular weight of 877.92 g/mol.

Molecular Properties

Compound NameCID 59894825
PubChem CID59894825
Molecular FormulaC37H64AcNO8
Molecular Weight877.92 g/mol
Exact Mass877.49
IUPAC Name—
SMILESCCC[C@H]1OC(=O)[C@H](C)C(OC2CC(C)[CH]C(C)O2)[C@H](C)C(OC2OC(C)CC(N(C)C)C2O)[C@@H](C)C[C@@H](C)C(=O)/C(C)=C/C1C.[Ac]
InChIInChI=1S/C37H64NO8.Ac/c1-13-14-30-21(3)17-22(4)32(39)23(5)18-24(6)34(46-37-33(40)29(38(11)12)19-26(8)43-37)27(9)35(28(10)36(41)44-30)45-31-16-20(2)15-25(7)42-31;/h15,17,20-21,23-31,33-35,37,40H,13-14,16,18-19H2,1-12H3;/b22-17+;/t20?,21?,23-,24+,25?,26?,27-,28-,29?,30-,31?,33?,34?,35?,37?;/m1./s1
InChIKeyRCODPZVNEARXEP-BFHMDTIPSA-N
XLogP5.97
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.92
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13,14-heptamethyl-oxacyclotetradecane-2,10-dione
CID 57394883
(3R,4S,5S,6S,7S,9R,11E,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4,13-dihydroxy-3,5,7,9,11,13,14-heptamethyl-1-oxacyclotetradec-11-ene-2,10-dione
CID 59894819
(3R,4S,5S,6S,7S,11E,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4,13-dihydroxy-3,5,7,9,11,13,14-heptamethyl-1-oxacyclotetradec-11-ene-2,10-dione
CID 142023180
(9E)-4-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
CID 20845996
(3R,4S,6R,7S,9R,11R,12S,13R,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,12-dihydroxy-3,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione
CID 59986244
(3R,5R,6S,7S,9R,11E,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
CID 5282036
(3R,4S,5S,6S,7S,11R,12S,13R,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,12-dihydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,10-dione
CID 59986234
(3R,4S,5S,7R,9Z,11R,12S)-4-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-[(1R)-1-hydroxyethyl]-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
CID 162926719
(3S,4S,5S,6S,7S,13S,14S,15R,16R)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-4-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,13,15,16-hexamethyl-1,9-dioxacyclohexadecane-2,12-dione
CID 124766984
(7S,10R,12R,13R,14S)-7-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13,14-dihydroxy-5-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4,6,8,10,12,15-hexamethyl-2-oxabicyclo[12.1.0]pentadecane-3,11-dione
CID 71024155
(3R,4R,5S,7R,9Z,11S,12R)-4-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-12-[(1R)-1-hydroxyethyl]-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
CID 162965389
(3R,4S,5S,6R,7R,9R,11E,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,10-dione
CID 170793096

Frequently Asked Questions

What is the IUPAC name of CID 59894825?
The IUPAC name of CID 59894825 (CID 59894825) is not available.
What is the SMILES notation for CID 59894825?
The canonical SMILES for CID 59894825 is CCC[C@H]1OC(=O)[C@H](C)C(OC2CC(C)[CH]C(C)O2)[C@H](C)C(OC2OC(C)CC(N(C)C)C2O)[C@@H](C)C[C@@H](C)C(=O)/C(C)=C/C1C.[Ac].
What is the InChIKey of CID 59894825?
The InChIKey is RCODPZVNEARXEP-BFHMDTIPSA-N. The full InChI is InChI=1S/C37H64NO8.Ac/c1-13-14-30-21(3)17-22(4)32(39)23(5)18-24(6)34(46-37-33(40)29(38(11)12)19-26(8)43-37)27(9)35(28(10)36(41)44-30)45-31-16-20(2)15-25(7)42-31;/h15,17,20-21,23-31,33-35,37,40H,13-14,16,18-19H2,1-12H3;/b22-17+;/t20?,21?,23-,24+,25?,26?,27-,28-,29?,30-,31?,33?,34?,35?,37?;/m1./s1.
What are the key properties of CID 59894825?
CID 59894825 has a molecular weight of 877.92 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59894825 is sourced from PubChem (CID 59894825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).