5-[(10R,13R,14S,17R)-3-[[(2S,5S)-5-amino-3,4-dihydroxy-3-methyloxan-2-yl]-methoxyamino]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one

C31H46N2O7 — CID 89097700

About 5-[(10R,13R,14S,17R)-3-[[(2S,5S)-5-amino-3,4-dihydroxy-3-methyloxan-2-yl]-methoxyamino]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one

5-[(10R,13R,14S,17R)-3-[[(2S,5S)-5-amino-3,4-dihydroxy-3-methyloxan-2-yl]-methoxyamino]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one (PubChem CID 89097700) has the molecular formula C31H46N2O7 and a molecular weight of 558.72 g/mol. Its IUPAC name is 5-[(10R,13R,14S,17R)-3-[[(2S,5S)-5-amino-3,4-dihydroxy-3-methyloxan-2-yl]-methoxyamino]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one.

Molecular Properties

• Compound Name: 5-[(10R,13R,14S,17R)-3-[[(2S,5S)-5-amino-3,4-dihydroxy-3-methyloxan-2-yl]-methoxyamino]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
• PubChem CID: 89097700
• Molecular Formula: C31H46N2O7
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.33
• IUPAC Name: 5-[(10R,13R,14S,17R)-3-[[(2S,5S)-5-amino-3,4-dihydroxy-3-methyloxan-2-yl]-methoxyamino]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
• SMILES: CON(C1C=C2CCC3C(CC[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]34O)[C@@]2(C)CC1)[C@H]1OC[C@H](N)C(O)C1(C)O
• InChI: InChI=1S/C31H46N2O7/c1-28-12-9-20(33(38-4)27-30(3,36)26(35)24(32)17-40-27)15-19(28)6-7-23-22(28)10-13-29(2)21(11-14-31(23,29)37)18-5-8-25(34)39-16-18/h5,8,15-16,20-24,26-27,35-37H,6-7,9-14,17,32H2,1-4H3/t20?,21-,22?,23?,24+,26?,27+,28+,29-,30?,31+/m1/s1
• InChIKey: WGZMCQVLLZOHHK-SMXZUNRLSA-N
• XLogP: 2.83
• TPSA: 138.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(10R,13R,14S,17R)-3-[[(2S,5S)-5-amino-3,4-dihydroxy-3-methyloxan-2-yl]-methoxyamino]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one?

The IUPAC name of 5-[(10R,13R,14S,17R)-3-[[(2S,5S)-5-amino-3,4-dihydroxy-3-methyloxan-2-yl]-methoxyamino]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one (CID 89097700) is 5-[(10R,13R,14S,17R)-3-[[(2S,5S)-5-amino-3,4-dihydroxy-3-methyloxan-2-yl]-methoxyamino]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one.

What is the SMILES notation for 5-[(10R,13R,14S,17R)-3-[[(2S,5S)-5-amino-3,4-dihydroxy-3-methyloxan-2-yl]-methoxyamino]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one?

The canonical SMILES for 5-[(10R,13R,14S,17R)-3-[[(2S,5S)-5-amino-3,4-dihydroxy-3-methyloxan-2-yl]-methoxyamino]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one is CON(C1C=C2CCC3C(CC[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]34O)[C@@]2(C)CC1)[C@H]1OC[C@H](N)C(O)C1(C)O.

What is the InChIKey of 5-[(10R,13R,14S,17R)-3-[[(2S,5S)-5-amino-3,4-dihydroxy-3-methyloxan-2-yl]-methoxyamino]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one?

The InChIKey is WGZMCQVLLZOHHK-SMXZUNRLSA-N. The full InChI is InChI=1S/C31H46N2O7/c1-28-12-9-20(33(38-4)27-30(3,36)26(35)24(32)17-40-27)15-19(28)6-7-23-22(28)10-13-29(2)21(11-14-31(23,29)37)18-5-8-25(34)39-16-18/h5,8,15-16,20-24,26-27,35-37H,6-7,9-14,17,32H2,1-4H3/t20?,21-,22?,23?,24+,26?,27+,28+,29-,30?,31+/m1/s1.

What are the key properties of 5-[(10R,13R,14S,17R)-3-[[(2S,5S)-5-amino-3,4-dihydroxy-3-methyloxan-2-yl]-methoxyamino]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one?

5-[(10R,13R,14S,17R)-3-[[(2S,5S)-5-amino-3,4-dihydroxy-3-methyloxan-2-yl]-methoxyamino]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one has a molecular weight of 558.72 g/mol, XLogP of 2.83, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(10R,13R,14S,17R)-3-[[(2S,5S)-5-amino-3,4-dihydroxy-3-methyloxan-2-yl]-methoxyamino]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one is sourced from PubChem (CID 89097700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).