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

C52H85F2N3O12 — CID 10284736

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

(6S,9R,10S,11S,13S,16R,17R)-N-[3-[(2R,3R,4S,5R,11R,13S,14R)-11-[(2R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,13-trihydroxy-3,5,10,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 10284736) has the molecular formula C52H85F2N3O12 and a molecular weight of 982.26 g/mol. Its IUPAC name is (6S,9R,10S,11S,13S,16R,17R)-N-[3-[(2R,3R,4S,5R,11R,13S,14R)-11-[(2R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,13-trihydroxy-3,5,10,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

• Compound Name: (6S,9R,10S,11S,13S,16R,17R)-N-[3-[(2R,3R,4S,5R,11R,13S,14R)-11-[(2R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,13-trihydroxy-3,5,10,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
• PubChem CID: 10284736
• Molecular Formula: C52H85F2N3O12
• Molecular Weight: 982.26 g/mol
• Exact Mass: 981.61
• IUPAC Name: (6S,9R,10S,11S,13S,16R,17R)-N-[3-[(2R,3R,4S,5R,11R,13S,14R)-11-[(2R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,13-trihydroxy-3,5,10,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O)C[C@@H](O[C@H]2O[C@@H](C)C[C@H](N(C)C)C2O)C(C)(C)CCCN(CCCNC(=O)[C@@]2(O)[C@H](C)CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)[C@H](C)[C@H](O)[C@@]1(C)O
• InChI: InChI=1S/C52H85F2N3O12/c1-13-40-50(10,65)43(62)31(5)57(20-14-17-47(6,7)41(26-38(59)30(4)44(63)68-40)69-45-42(61)37(56(11)12)23-29(3)67-45)21-15-19-55-46(64)52(66)28(2)22-33-34-25-36(53)35-24-32(58)16-18-48(35,8)51(34,54)39(60)27-49(33,52)9/h16,18,24,28-31,33-34,36-43,45,59-62,65-66H,13-15,17,19-23,25-27H2,1-12H3,(H,55,64)/t28-,29+,30-,31-,33?,34?,36+,37+,38+,39+,40-,41-,42?,43+,45-,48+,49+,50+,51+,52+/m1/s1
• InChIKey: VMIZTFPNHSACBR-XDEPGQTDSA-N
• XLogP: 3.93
• TPSA: 218.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.26
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	7
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 (6S,9R,10S,11S,13S,16R,17R)-N-[3-[(2R,3R,4S,5R,11R,13S,14R)-11-[(2R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,13-trihydroxy-3,5,10,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?

The IUPAC name of (6S,9R,10S,11S,13S,16R,17R)-N-[3-[(2R,3R,4S,5R,11R,13S,14R)-11-[(2R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,13-trihydroxy-3,5,10,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 10284736) is (6S,9R,10S,11S,13S,16R,17R)-N-[3-[(2R,3R,4S,5R,11R,13S,14R)-11-[(2R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,13-trihydroxy-3,5,10,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide.

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

The canonical SMILES for (6S,9R,10S,11S,13S,16R,17R)-N-[3-[(2R,3R,4S,5R,11R,13S,14R)-11-[(2R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,13-trihydroxy-3,5,10,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)C[C@@H](O[C@H]2O[C@@H](C)C[C@H](N(C)C)C2O)C(C)(C)CCCN(CCCNC(=O)[C@@]2(O)[C@H](C)CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)[C@H](C)[C@H](O)[C@@]1(C)O.

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

The InChIKey is VMIZTFPNHSACBR-XDEPGQTDSA-N. The full InChI is InChI=1S/C52H85F2N3O12/c1-13-40-50(10,65)43(62)31(5)57(20-14-17-47(6,7)41(26-38(59)30(4)44(63)68-40)69-45-42(61)37(56(11)12)23-29(3)67-45)21-15-19-55-46(64)52(66)28(2)22-33-34-25-36(53)35-24-32(58)16-18-48(35,8)51(34,54)39(60)27-49(33,52)9/h16,18,24,28-31,33-34,36-43,45,59-62,65-66H,13-15,17,19-23,25-27H2,1-12H3,(H,55,64)/t28-,29+,30-,31-,33?,34?,36+,37+,38+,39+,40-,41-,42?,43+,45-,48+,49+,50+,51+,52+/m1/s1.

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

(6S,9R,10S,11S,13S,16R,17R)-N-[3-[(2R,3R,4S,5R,11R,13S,14R)-11-[(2R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,13-trihydroxy-3,5,10,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 982.26 g/mol, XLogP of 3.93, 9 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9R,10S,11S,13S,16R,17R)-N-[3-[(2R,3R,4S,5R,11R,13S,14R)-11-[(2R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,13-trihydroxy-3,5,10,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 10284736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).