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

C46H62ClN3O9 — CID 10212921

IUPAC(2R,4S,5R,6R,8R,11R,12S,19R,20R)-4-[3-(6-chloronaphthalen-2-yl)prop-2-ynoxy]-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2,4,6,8,12,19-hexamethyl-11-propyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
SMILESCCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)C2O)[C@@](C)(OCC#Cc2ccc3cc(Cl)ccc3c2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
InChIInChI=1S/C46H62ClN3O9/c1-11-13-36-46(8)40-28(4)37(48-19-20-50(40)44(54)59-46)26(2)25-45(7,55-21-12-14-31-15-16-33-24-34(47)18-17-32(33)23-31)41(29(5)38(51)30(6)42(53)57-36)58-43-39(52)35(49(9)10)22-27(3)56-43/h15-18,23-24,26-30,35-36,39-41,43,52H,11,13,19-22,25H2,1-10H3/t26-,27+,28+,29+,30-,35-,36-,39?,40-,41-,43-,45+,46-/m1/s1
InChIKeyQTGPKOZZBDDTCT-ITSKOXHQSA-N
MW836.47 g/mol
LogP6.69
Rot. Bonds7

About (2R,4S,5R,6R,8R,11R,12S,19R,20R)-4-[3-(6-chloronaphthalen-2-yl)prop-2-ynoxy]-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2,4,6,8,12,19-hexamethyl-11-propyl-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)-4-[3-(6-chloronaphthalen-2-yl)prop-2-ynoxy]-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2,4,6,8,12,19-hexamethyl-11-propyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione (PubChem CID 10212921) has the molecular formula C46H62ClN3O9 and a molecular weight of 836.47 g/mol. Its IUPAC name is (2R,4S,5R,6R,8R,11R,12S,19R,20R)-4-[3-(6-chloronaphthalen-2-yl)prop-2-ynoxy]-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2,4,6,8,12,19-hexamethyl-11-propyl-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)-4-[3-(6-chloronaphthalen-2-yl)prop-2-ynoxy]-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2,4,6,8,12,19-hexamethyl-11-propyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
PubChem CID10212921
Molecular FormulaC46H62ClN3O9
Molecular Weight836.47 g/mol
Exact Mass835.42
IUPAC Name(2R,4S,5R,6R,8R,11R,12S,19R,20R)-4-[3-(6-chloronaphthalen-2-yl)prop-2-ynoxy]-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2,4,6,8,12,19-hexamethyl-11-propyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
SMILESCCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)C2O)[C@@](C)(OCC#Cc2ccc3cc(Cl)ccc3c2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
InChIInChI=1S/C46H62ClN3O9/c1-11-13-36-46(8)40-28(4)37(48-19-20-50(40)44(54)59-46)26(2)25-45(7,55-21-12-14-31-15-16-33-24-34(47)18-17-32(33)23-31)41(29(5)38(51)30(6)42(53)57-36)58-43-39(52)35(49(9)10)22-27(3)56-43/h15-18,23-24,26-30,35-36,39-41,43,52H,11,13,19-22,25H2,1-10H3/t26-,27+,28+,29+,30-,35-,36-,39?,40-,41-,43-,45+,46-/m1/s1
InChIKeyQTGPKOZZBDDTCT-ITSKOXHQSA-N
XLogP6.69
TPSA136.43 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.47
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R,4S,5R,6R,8R,11R,12S,19R,20R)-4-[3-(6-chloronaphthalen-2-yl)prop-2-ynoxy]-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2,4,6,8,12,19-hexamethyl-11-propyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R,8R,11R,12S,19R,20R)-4-[3-(6-chloronaphthalen-2-yl)prop-2-ynoxy]-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2,4,6,8,12,19-hexamethyl-11-propyl-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)-4-[3-(6-chloronaphthalen-2-yl)prop-2-ynoxy]-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2,4,6,8,12,19-hexamethyl-11-propyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione (CID 10212921) is (2R,4S,5R,6R,8R,11R,12S,19R,20R)-4-[3-(6-chloronaphthalen-2-yl)prop-2-ynoxy]-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2,4,6,8,12,19-hexamethyl-11-propyl-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)-4-[3-(6-chloronaphthalen-2-yl)prop-2-ynoxy]-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2,4,6,8,12,19-hexamethyl-11-propyl-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)-4-[3-(6-chloronaphthalen-2-yl)prop-2-ynoxy]-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2,4,6,8,12,19-hexamethyl-11-propyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione is CCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)C2O)[C@@](C)(OCC#Cc2ccc3cc(Cl)ccc3c2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C.
What is the InChIKey of (2R,4S,5R,6R,8R,11R,12S,19R,20R)-4-[3-(6-chloronaphthalen-2-yl)prop-2-ynoxy]-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2,4,6,8,12,19-hexamethyl-11-propyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?
The InChIKey is QTGPKOZZBDDTCT-ITSKOXHQSA-N. The full InChI is InChI=1S/C46H62ClN3O9/c1-11-13-36-46(8)40-28(4)37(48-19-20-50(40)44(54)59-46)26(2)25-45(7,55-21-12-14-31-15-16-33-24-34(47)18-17-32(33)23-31)41(29(5)38(51)30(6)42(53)57-36)58-43-39(52)35(49(9)10)22-27(3)56-43/h15-18,23-24,26-30,35-36,39-41,43,52H,11,13,19-22,25H2,1-10H3/t26-,27+,28+,29+,30-,35-,36-,39?,40-,41-,43-,45+,46-/m1/s1.
What are the key properties of (2R,4S,5R,6R,8R,11R,12S,19R,20R)-4-[3-(6-chloronaphthalen-2-yl)prop-2-ynoxy]-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2,4,6,8,12,19-hexamethyl-11-propyl-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)-4-[3-(6-chloronaphthalen-2-yl)prop-2-ynoxy]-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2,4,6,8,12,19-hexamethyl-11-propyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione has a molecular weight of 836.47 g/mol, XLogP of 6.69, 7 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)-4-[3-(6-chloronaphthalen-2-yl)prop-2-ynoxy]-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2,4,6,8,12,19-hexamethyl-11-propyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione is sourced from PubChem (CID 10212921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).