[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-3-hydroxypiperidine-1-carboxylate

C30H41NO5 — CID 56847571

About [(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-3-hydroxypiperidine-1-carboxylate

[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-3-hydroxypiperidine-1-carboxylate (PubChem CID 56847571) has the molecular formula C30H41NO5 and a molecular weight of 495.66 g/mol. Its IUPAC name is [(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-3-hydroxypiperidine-1-carboxylate
• PubChem CID: 56847571
• Molecular Formula: C30H41NO5
• Molecular Weight: 495.66 g/mol
• Exact Mass: 495.30
• IUPAC Name: [(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-3-hydroxypiperidine-1-carboxylate
• SMILES: C[C@]12CC[C@H](OC(=O)N3CCC[C@@H](O)C3)C[C@H]1CC[C@H]1C3=CC[C@H](c4ccc(=O)oc4)[C@@]3(C)CC[C@@H]12
• InChI: InChI=1S/C30H41NO5/c1-29-13-11-22(36-28(34)31-15-3-4-21(32)17-31)16-20(29)6-7-23-25-9-8-24(19-5-10-27(33)35-18-19)30(25,2)14-12-26(23)29/h5,9-10,18,20-24,26,32H,3-4,6-8,11-17H2,1-2H3/t20-,21-,22+,23+,24-,26+,29+,30-/m1/s1
• InChIKey: MQBWAUJWUFTHQQ-KHQFZVFFSA-N
• XLogP: 5.65
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.66
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-3-hydroxypiperidine-1-carboxylate?

The IUPAC name of [(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-3-hydroxypiperidine-1-carboxylate (CID 56847571) is [(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-3-hydroxypiperidine-1-carboxylate.

What is the SMILES notation for [(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-3-hydroxypiperidine-1-carboxylate?

The canonical SMILES for [(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-3-hydroxypiperidine-1-carboxylate is C[C@]12CC[C@H](OC(=O)N3CCC[C@@H](O)C3)C[C@H]1CC[C@H]1C3=CC[C@H](c4ccc(=O)oc4)[C@@]3(C)CC[C@@H]12.

What is the InChIKey of [(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-3-hydroxypiperidine-1-carboxylate?

The InChIKey is MQBWAUJWUFTHQQ-KHQFZVFFSA-N. The full InChI is InChI=1S/C30H41NO5/c1-29-13-11-22(36-28(34)31-15-3-4-21(32)17-31)16-20(29)6-7-23-25-9-8-24(19-5-10-27(33)35-18-19)30(25,2)14-12-26(23)29/h5,9-10,18,20-24,26,32H,3-4,6-8,11-17H2,1-2H3/t20-,21-,22+,23+,24-,26+,29+,30-/m1/s1.

What are the key properties of [(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-3-hydroxypiperidine-1-carboxylate?

[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-3-hydroxypiperidine-1-carboxylate has a molecular weight of 495.66 g/mol, XLogP of 5.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 56847571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).