(10R,13S,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-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,10,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxamide

C59H99N3O15 — CID 10235387

About (10R,13S,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-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,10,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxamide

(10R,13S,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-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,10,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 10235387) has the molecular formula C59H99N3O15 and a molecular weight of 1090.45 g/mol. Its IUPAC name is (10R,13S,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-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,10,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

• Compound Name: (10R,13S,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-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,10,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxamide
• PubChem CID: 10235387
• Molecular Formula: C59H99N3O15
• Molecular Weight: 1090.45 g/mol
• Exact Mass: 1089.71
• IUPAC Name: (10R,13S,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-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,10,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxamide
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)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)CCC3C4CCC5=CC(=O)CC[C@]5(C)C4C(=O)C[C@@]32C)[C@H](C)[C@H](O)[C@@]1(C)O
• InChI: InChI=1S/C59H99N3O15/c1-15-44-58(11,70)49(66)35(4)62(27-17-25-60-53(69)59(71)24-21-40-39-19-18-37-29-38(63)20-23-55(37,8)47(39)42(64)31-56(40,59)9)26-16-22-54(6,7)45(77-52-48(65)41(61(12)13)28-33(2)73-52)30-43(34(3)51(68)76-44)75-46-32-57(10,72-14)50(67)36(5)74-46/h29,33-36,39-41,43-50,52,65-67,70-71H,15-28,30-32H2,1-14H3,(H,60,69)/t33-,34+,35+,36+,39?,40?,41-,43-,44+,45+,46+,47?,48?,49-,50+,52+,55-,56-,57-,58-,59-/m0/s1
• InChIKey: PZMNPPRNHFTCGO-NALLDZSOSA-N
• XLogP: 5.00
• TPSA: 243.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1090.45
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'steroid_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10R,13S,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-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,10,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxamide?

The IUPAC name of (10R,13S,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-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,10,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 10235387) is (10R,13S,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-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,10,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxamide.

What is the SMILES notation for (10R,13S,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-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,10,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxamide?

The canonical SMILES for (10R,13S,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-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,10,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxamide is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)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)CCC3C4CCC5=CC(=O)CC[C@]5(C)C4C(=O)C[C@@]32C)[C@H](C)[C@H](O)[C@@]1(C)O.

What is the InChIKey of (10R,13S,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-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,10,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxamide?

The InChIKey is PZMNPPRNHFTCGO-NALLDZSOSA-N. The full InChI is InChI=1S/C59H99N3O15/c1-15-44-58(11,70)49(66)35(4)62(27-17-25-60-53(69)59(71)24-21-40-39-19-18-37-29-38(63)20-23-55(37,8)47(39)42(64)31-56(40,59)9)26-16-22-54(6,7)45(77-52-48(65)41(61(12)13)28-33(2)73-52)30-43(34(3)51(68)76-44)75-46-32-57(10,72-14)50(67)36(5)74-46/h29,33-36,39-41,43-50,52,65-67,70-71H,15-28,30-32H2,1-14H3,(H,60,69)/t33-,34+,35+,36+,39?,40?,41-,43-,44+,45+,46+,47?,48?,49-,50+,52+,55-,56-,57-,58-,59-/m0/s1.

What are the key properties of (10R,13S,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-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,10,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxamide?

(10R,13S,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-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,10,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 1090.45 g/mol, XLogP of 5.00, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,13S,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-dihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,10,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 10235387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).