(2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,19-pentamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione

About (2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,19-pentamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione

(2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,19-pentamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione (PubChem CID 59657291) has the molecular formula C32H53N3O9 and a molecular weight of 623.79 g/mol. Its IUPAC name is (2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,19-pentamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione.

Molecular Properties

Compound Name	(2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,19-pentamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
PubChem CID	59657291
Molecular Formula	C32H53N3O9
Molecular Weight	623.79 g/mol
Exact Mass	623.38
IUPAC Name	(2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,19-pentamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
SMILES	CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@H]1[C@H]3[C@H]2C
InChI	InChI=1S/C32H53N3O9/c1-11-22-27-24-18(4)23(33-12-13-35(24)31(39)43-27)16(2)15-32(7,40-10)28(19(5)25(36)20(6)29(38)42-22)44-30-26(37)21(34(8)9)14-17(3)41-30/h16-22,24,26-28,30,37H,11-15H2,1-10H3/t16-,17-,18+,19+,20-,21+,22-,24-,26-,27-,28-,30?,32+/m1/s1
InChIKey	BWITWJFXRJCHSW-JFSWDRSLSA-N
XLogP	2.69
TPSA	136.43 Å²
H-Bond Donors	1
H-Bond Acceptors	11
Rotatable Bonds	5
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.79
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,19-pentamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

The IUPAC name of (2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,19-pentamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione (CID 59657291) is (2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,19-pentamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione.

What is the SMILES notation for (2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,19-pentamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

The canonical SMILES for (2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,19-pentamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@H]1[C@H]3[C@H]2C.

What is the InChIKey of (2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,19-pentamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

The InChIKey is BWITWJFXRJCHSW-JFSWDRSLSA-N. The full InChI is InChI=1S/C32H53N3O9/c1-11-22-27-24-18(4)23(33-12-13-35(24)31(39)43-27)16(2)15-32(7,40-10)28(19(5)25(36)20(6)29(38)42-22)44-30-26(37)21(34(8)9)14-17(3)41-30/h16-22,24,26-28,30,37H,11-15H2,1-10H3/t16-,17-,18+,19+,20-,21+,22-,24-,26-,27-,28-,30?,32+/m1/s1.

What are the key properties of (2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,19-pentamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

(2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,19-pentamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione has a molecular weight of 623.79 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,19-pentamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione is sourced from PubChem (CID 59657291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).