(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,4S,6R)-4-[3-[7-[(1S)-1-(2,3-dihydroindol-1-yl)ethyl]naphthalen-2-yl]oxypropyl-methylamino]-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

C60H90N2O12 — CID 176927195

About (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,4S,6R)-4-[3-[7-[(1S)-1-(2,3-dihydroindol-1-yl)ethyl]naphthalen-2-yl]oxypropyl-methylamino]-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,4S,6R)-4-[3-[7-[(1S)-1-(2,3-dihydroindol-1-yl)ethyl]naphthalen-2-yl]oxypropyl-methylamino]-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (PubChem CID 176927195) has the molecular formula C60H90N2O12 and a molecular weight of 1031.38 g/mol. Its IUPAC name is (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,4S,6R)-4-[3-[7-[(1S)-1-(2,3-dihydroindol-1-yl)ethyl]naphthalen-2-yl]oxypropyl-methylamino]-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.

Molecular Properties

• Compound Name: (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,4S,6R)-4-[3-[7-[(1S)-1-(2,3-dihydroindol-1-yl)ethyl]naphthalen-2-yl]oxypropyl-methylamino]-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
• PubChem CID: 176927195
• Molecular Formula: C60H90N2O12
• Molecular Weight: 1031.38 g/mol
• Exact Mass: 1030.65
• IUPAC Name: (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,4S,6R)-4-[3-[7-[(1S)-1-(2,3-dihydroindol-1-yl)ethyl]naphthalen-2-yl]oxypropyl-methylamino]-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](C2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2C[C@@H](N(C)CCCOc3ccc4ccc([C@H](C)N5CCc6ccccc65)cc4c3)C[C@@H](C)O2)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C60H90N2O12/c1-15-50-60(11,67)54(64)39(6)53(63)35(2)33-59(10,69-14)56(37(4)52(38(5)57(66)73-50)49-34-58(9,68-13)55(65)41(8)72-49)74-51-32-46(29-36(3)71-51)61(12)26-18-28-70-47-24-23-42-21-22-44(30-45(42)31-47)40(7)62-27-25-43-19-16-17-20-48(43)62/h16-17,19-24,30-31,35-41,46,49-52,54-56,64-65,67H,15,18,25-29,32-34H2,1-14H3/t35-,36-,37+,38-,39+,40+,41+,46+,49?,50-,51+,52+,54-,55+,56-,58-,59-,60-/m1/s1
• InChIKey: UPIULKWBWHENIJ-DXRWCWAHSA-N
• XLogP: 8.86
• TPSA: 165.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.38
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,4S,6R)-4-[3-[7-[(1S)-1-(2,3-dihydroindol-1-yl)ethyl]naphthalen-2-yl]oxypropyl-methylamino]-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?

The IUPAC name of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,4S,6R)-4-[3-[7-[(1S)-1-(2,3-dihydroindol-1-yl)ethyl]naphthalen-2-yl]oxypropyl-methylamino]-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (CID 176927195) is (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,4S,6R)-4-[3-[7-[(1S)-1-(2,3-dihydroindol-1-yl)ethyl]naphthalen-2-yl]oxypropyl-methylamino]-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.

What is the SMILES notation for (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,4S,6R)-4-[3-[7-[(1S)-1-(2,3-dihydroindol-1-yl)ethyl]naphthalen-2-yl]oxypropyl-methylamino]-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?

The canonical SMILES for (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,4S,6R)-4-[3-[7-[(1S)-1-(2,3-dihydroindol-1-yl)ethyl]naphthalen-2-yl]oxypropyl-methylamino]-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is CC[C@H]1OC(=O)[C@H](C)[C@@H](C2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2C[C@@H](N(C)CCCOc3ccc4ccc([C@H](C)N5CCc6ccccc65)cc4c3)C[C@@H](C)O2)[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,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,4S,6R)-4-[3-[7-[(1S)-1-(2,3-dihydroindol-1-yl)ethyl]naphthalen-2-yl]oxypropyl-methylamino]-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?

The InChIKey is UPIULKWBWHENIJ-DXRWCWAHSA-N. The full InChI is InChI=1S/C60H90N2O12/c1-15-50-60(11,67)54(64)39(6)53(63)35(2)33-59(10,69-14)56(37(4)52(38(5)57(66)73-50)49-34-58(9,68-13)55(65)41(8)72-49)74-51-32-46(29-36(3)71-51)61(12)26-18-28-70-47-24-23-42-21-22-44(30-45(42)31-47)40(7)62-27-25-43-19-16-17-20-48(43)62/h16-17,19-24,30-31,35-41,46,49-52,54-56,64-65,67H,15,18,25-29,32-34H2,1-14H3/t35-,36-,37+,38-,39+,40+,41+,46+,49?,50-,51+,52+,54-,55+,56-,58-,59-,60-/m1/s1.

What are the key properties of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,4S,6R)-4-[3-[7-[(1S)-1-(2,3-dihydroindol-1-yl)ethyl]naphthalen-2-yl]oxypropyl-methylamino]-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?

(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,4S,6R)-4-[3-[7-[(1S)-1-(2,3-dihydroindol-1-yl)ethyl]naphthalen-2-yl]oxypropyl-methylamino]-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione has a molecular weight of 1031.38 g/mol, XLogP of 8.86, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,4S,6R)-4-[3-[7-[(1S)-1-(2,3-dihydroindol-1-yl)ethyl]naphthalen-2-yl]oxypropyl-methylamino]-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 176927195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).