(9R,10S,11S,13S,16R,17R)-9-chloro-N-[3-[(2R,3S,4R,5R,8R,12S,13S,14R)-11-[(2S,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,13-trihydroxy-3,5,8,10,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide

C54H89ClFN3O12 — CID 90754561

About (9R,10S,11S,13S,16R,17R)-9-chloro-N-[3-[(2R,3S,4R,5R,8R,12S,13S,14R)-11-[(2S,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,13-trihydroxy-3,5,8,10,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide

(9R,10S,11S,13S,16R,17R)-9-chloro-N-[3-[(2R,3S,4R,5R,8R,12S,13S,14R)-11-[(2S,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,13-trihydroxy-3,5,8,10,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 90754561) has the molecular formula C54H89ClFN3O12 and a molecular weight of 1026.77 g/mol. Its IUPAC name is (9R,10S,11S,13S,16R,17R)-9-chloro-N-[3-[(2R,3S,4R,5R,8R,12S,13S,14R)-11-[(2S,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,13-trihydroxy-3,5,8,10,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

• Compound Name: (9R,10S,11S,13S,16R,17R)-9-chloro-N-[3-[(2R,3S,4R,5R,8R,12S,13S,14R)-11-[(2S,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,13-trihydroxy-3,5,8,10,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
• PubChem CID: 90754561
• Molecular Formula: C54H89ClFN3O12
• Molecular Weight: 1026.77 g/mol
• Exact Mass: 1025.61
• IUPAC Name: (9R,10S,11S,13S,16R,17R)-9-chloro-N-[3-[(2R,3S,4R,5R,8R,12S,13S,14R)-11-[(2S,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,13-trihydroxy-3,5,8,10,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)C(O[C@@H]2O[C@H](C)C[C@@H](N(C)C)C2O)C(C)(C)C[C@@H](C)CN(CCCNC(=O)[C@@]2(O)[C@H](C)CC3C4CC(F)=C5CC(=O)C=C[C@]5(C)[C@@]4(Cl)[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C54H89ClFN3O12/c1-15-41-52(12,67)44(64)33(7)59(27-28(2)25-49(8,9)45(31(5)42(62)32(6)46(65)70-41)71-47-43(63)39(58(13)14)22-30(4)69-47)20-16-19-57-48(66)54(68)29(3)21-35-36-24-38(56)37-23-34(60)17-18-50(37,10)53(36,55)40(61)26-51(35,54)11/h17-18,28-33,35-36,39-45,47,61-64,67-68H,15-16,19-27H2,1-14H3,(H,57,66)/t28-,29-,30-,31+,32-,33-,35?,36?,39-,40+,41-,42+,43?,44-,45?,47+,50+,51+,52-,53+,54+/m1/s1
• InChIKey: GGLCSQWQDUZJCJ-KNPBSNRDSA-N
• XLogP: 5.04
• TPSA: 218.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1026.77
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9R,10S,11S,13S,16R,17R)-9-chloro-N-[3-[(2R,3S,4R,5R,8R,12S,13S,14R)-11-[(2S,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,13-trihydroxy-3,5,8,10,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?

The IUPAC name of (9R,10S,11S,13S,16R,17R)-9-chloro-N-[3-[(2R,3S,4R,5R,8R,12S,13S,14R)-11-[(2S,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,13-trihydroxy-3,5,8,10,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 90754561) is (9R,10S,11S,13S,16R,17R)-9-chloro-N-[3-[(2R,3S,4R,5R,8R,12S,13S,14R)-11-[(2S,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,13-trihydroxy-3,5,8,10,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide.

What is the SMILES notation for (9R,10S,11S,13S,16R,17R)-9-chloro-N-[3-[(2R,3S,4R,5R,8R,12S,13S,14R)-11-[(2S,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,13-trihydroxy-3,5,8,10,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?

The canonical SMILES for (9R,10S,11S,13S,16R,17R)-9-chloro-N-[3-[(2R,3S,4R,5R,8R,12S,13S,14R)-11-[(2S,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,13-trihydroxy-3,5,8,10,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)C(O[C@@H]2O[C@H](C)C[C@@H](N(C)C)C2O)C(C)(C)C[C@@H](C)CN(CCCNC(=O)[C@@]2(O)[C@H](C)CC3C4CC(F)=C5CC(=O)C=C[C@]5(C)[C@@]4(Cl)[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (9R,10S,11S,13S,16R,17R)-9-chloro-N-[3-[(2R,3S,4R,5R,8R,12S,13S,14R)-11-[(2S,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,13-trihydroxy-3,5,8,10,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?

The InChIKey is GGLCSQWQDUZJCJ-KNPBSNRDSA-N. The full InChI is InChI=1S/C54H89ClFN3O12/c1-15-41-52(12,67)44(64)33(7)59(27-28(2)25-49(8,9)45(31(5)42(62)32(6)46(65)70-41)71-47-43(63)39(58(13)14)22-30(4)69-47)20-16-19-57-48(66)54(68)29(3)21-35-36-24-38(56)37-23-34(60)17-18-50(37,10)53(36,55)40(61)26-51(35,54)11/h17-18,28-33,35-36,39-45,47,61-64,67-68H,15-16,19-27H2,1-14H3,(H,57,66)/t28-,29-,30-,31+,32-,33-,35?,36?,39-,40+,41-,42+,43?,44-,45?,47+,50+,51+,52-,53+,54+/m1/s1.

What are the key properties of (9R,10S,11S,13S,16R,17R)-9-chloro-N-[3-[(2R,3S,4R,5R,8R,12S,13S,14R)-11-[(2S,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,13-trihydroxy-3,5,8,10,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?

(9R,10S,11S,13S,16R,17R)-9-chloro-N-[3-[(2R,3S,4R,5R,8R,12S,13S,14R)-11-[(2S,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,13-trihydroxy-3,5,8,10,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 1026.77 g/mol, XLogP of 5.04, 9 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,10S,11S,13S,16R,17R)-9-chloro-N-[3-[(2R,3S,4R,5R,8R,12S,13S,14R)-11-[(2S,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,13-trihydroxy-3,5,8,10,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 90754561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).