1-[2-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]-3-naphthalen-2-ylurea

C42H68N4O10 — CID 53248575

IUPAC1-[2-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]-3-naphthalen-2-ylurea
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCNC(=O)Nc2ccc3ccccc3c2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C42H68N4O10/c1-11-33-42(8,53)36(49)28(6)46(19-18-43-40(51)44-31-17-16-29-14-12-13-15-30(29)21-31)23-24(2)22-41(7,52)37(26(4)34(47)27(5)38(50)55-33)56-39-35(48)32(45(9)10)20-25(3)54-39/h12-17,21,24-28,32-37,39,47-49,52-53H,11,18-20,22-23H2,1-10H3,(H2,43,44,51)/t24-,25-,26+,27-,28-,32+,33-,34+,35-,36-,37-,39+,41-,42-/m1/s1
InChIKeyNJUYCMMWSQMSBW-FZBXMSOJSA-N
MW789.02 g/mol
LogP3.32
Rot. Bonds8

About 1-[2-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]-3-naphthalen-2-ylurea

1-[2-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]-3-naphthalen-2-ylurea (PubChem CID 53248575) has the molecular formula C42H68N4O10 and a molecular weight of 789.02 g/mol. Its IUPAC name is 1-[2-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]-3-naphthalen-2-ylurea.

Molecular Properties

Compound Name1-[2-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]-3-naphthalen-2-ylurea
PubChem CID53248575
Molecular FormulaC42H68N4O10
Molecular Weight789.02 g/mol
Exact Mass788.49
IUPAC Name1-[2-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]-3-naphthalen-2-ylurea
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCNC(=O)Nc2ccc3ccccc3c2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C42H68N4O10/c1-11-33-42(8,53)36(49)28(6)46(19-18-43-40(51)44-31-17-16-29-14-12-13-15-30(29)21-31)23-24(2)22-41(7,52)37(26(4)34(47)27(5)38(50)55-33)56-39-35(48)32(45(9)10)20-25(3)54-39/h12-17,21,24-28,32-37,39,47-49,52-53H,11,18-20,22-23H2,1-10H3,(H2,43,44,51)/t24-,25-,26+,27-,28-,32+,33-,34+,35-,36-,37-,39+,41-,42-/m1/s1
InChIKeyNJUYCMMWSQMSBW-FZBXMSOJSA-N
XLogP3.32
TPSA193.52 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.02
LogP ≤ 53.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze 1-[2-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]-3-naphthalen-2-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]-3-naphthalen-2-ylurea?
The IUPAC name of 1-[2-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]-3-naphthalen-2-ylurea (CID 53248575) is 1-[2-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]-3-naphthalen-2-ylurea.
What is the SMILES notation for 1-[2-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]-3-naphthalen-2-ylurea?
The canonical SMILES for 1-[2-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]-3-naphthalen-2-ylurea is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCNC(=O)Nc2ccc3ccccc3c2)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of 1-[2-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]-3-naphthalen-2-ylurea?
The InChIKey is NJUYCMMWSQMSBW-FZBXMSOJSA-N. The full InChI is InChI=1S/C42H68N4O10/c1-11-33-42(8,53)36(49)28(6)46(19-18-43-40(51)44-31-17-16-29-14-12-13-15-30(29)21-31)23-24(2)22-41(7,52)37(26(4)34(47)27(5)38(50)55-33)56-39-35(48)32(45(9)10)20-25(3)54-39/h12-17,21,24-28,32-37,39,47-49,52-53H,11,18-20,22-23H2,1-10H3,(H2,43,44,51)/t24-,25-,26+,27-,28-,32+,33-,34+,35-,36-,37-,39+,41-,42-/m1/s1.
What are the key properties of 1-[2-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]-3-naphthalen-2-ylurea?
1-[2-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]-3-naphthalen-2-ylurea has a molecular weight of 789.02 g/mol, XLogP of 3.32, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]-3-naphthalen-2-ylurea is sourced from PubChem (CID 53248575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).