2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(3R,4R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4S,5R)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-hydroxyacetamide

C62H105N3O16 — CID 59831336

About 2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(3R,4R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4S,5R)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-hydroxyacetamide

2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(3R,4R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4S,5R)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-hydroxyacetamide (PubChem CID 59831336) has the molecular formula C62H105N3O16 and a molecular weight of 1148.53 g/mol. Its IUPAC name is 2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(3R,4R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4S,5R)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: 2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(3R,4R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4S,5R)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-hydroxyacetamide
• PubChem CID: 59831336
• Molecular Formula: C62H105N3O16
• Molecular Weight: 1148.53 g/mol
• Exact Mass: 1147.75
• IUPAC Name: 2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(3R,4R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4S,5R)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-hydroxyacetamide
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@](C)(OC)[C@H](C)C(C)O2)[C@H](C)[C@@H](OC2OC(C)C[C@@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)C(O)[C@@]2(O)CCC3C4CCC5=CC(=O)C=C[C@]5(C)C4C(O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C62H105N3O16/c1-17-46-61(13,74)51(69)38(7)65(26-18-25-63-54(71)52(70)62(75)24-22-43-42-20-19-40-28-41(66)21-23-57(40,9)48(42)45(67)30-58(43,62)10)32-33(2)29-59(11,73)53(81-56-49(68)44(64(14)15)27-34(3)77-56)35(4)50(36(5)55(72)79-46)80-47-31-60(12,76-16)37(6)39(8)78-47/h21,23,28,33-39,42-53,56,67-70,73-75H,17-20,22,24-27,29-32H2,1-16H3,(H,63,71)/t33-,34?,35+,36-,37-,38-,39?,42?,43?,44-,45?,46-,47?,48?,49-,50+,51-,52?,53-,56?,57+,58+,59-,60+,61-,62+/m1/s1
• InChIKey: SBIDWAXUFLQVSY-AXUNHJGHSA-N
• XLogP: 4.42
• TPSA: 266.71 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1148.53
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(3R,4R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4S,5R)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-hydroxyacetamide?

The IUPAC name of 2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(3R,4R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4S,5R)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-hydroxyacetamide (CID 59831336) is 2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(3R,4R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4S,5R)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-hydroxyacetamide.

What is the SMILES notation for 2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(3R,4R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4S,5R)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-hydroxyacetamide?

The canonical SMILES for 2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(3R,4R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4S,5R)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-hydroxyacetamide is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@](C)(OC)[C@H](C)C(C)O2)[C@H](C)[C@@H](OC2OC(C)C[C@@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)C(O)[C@@]2(O)CCC3C4CCC5=CC(=O)C=C[C@]5(C)C4C(O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of 2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(3R,4R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4S,5R)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-hydroxyacetamide?

The InChIKey is SBIDWAXUFLQVSY-AXUNHJGHSA-N. The full InChI is InChI=1S/C62H105N3O16/c1-17-46-61(13,74)51(69)38(7)65(26-18-25-63-54(71)52(70)62(75)24-22-43-42-20-19-40-28-41(66)21-23-57(40,9)48(42)45(67)30-58(43,62)10)32-33(2)29-59(11,73)53(81-56-49(68)44(64(14)15)27-34(3)77-56)35(4)50(36(5)55(72)79-46)80-47-31-60(12,76-16)37(6)39(8)78-47/h21,23,28,33-39,42-53,56,67-70,73-75H,17-20,22,24-27,29-32H2,1-16H3,(H,63,71)/t33-,34?,35+,36-,37-,38-,39?,42?,43?,44-,45?,46-,47?,48?,49-,50+,51-,52?,53-,56?,57+,58+,59-,60+,61-,62+/m1/s1.

What are the key properties of 2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(3R,4R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4S,5R)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-hydroxyacetamide?

2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(3R,4R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4S,5R)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-hydroxyacetamide has a molecular weight of 1148.53 g/mol, XLogP of 4.42, 13 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(3R,4R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4S,5R)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-hydroxyacetamide is sourced from PubChem (CID 59831336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).