2-pyrrolidin-1-ylethyl N-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylcarbamate

C32H48N2O6 — CID 90010045

About 2-pyrrolidin-1-ylethyl N-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylcarbamate

2-pyrrolidin-1-ylethyl N-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylcarbamate (PubChem CID 90010045) has the molecular formula C32H48N2O6 and a molecular weight of 556.74 g/mol. Its IUPAC name is 2-pyrrolidin-1-ylethyl N-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: 2-pyrrolidin-1-ylethyl N-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylcarbamate
• PubChem CID: 90010045
• Molecular Formula: C32H48N2O6
• Molecular Weight: 556.74 g/mol
• Exact Mass: 556.35
• IUPAC Name: 2-pyrrolidin-1-ylethyl N-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylcarbamate
• SMILES: CN(C(=O)OCCN1CCCC1)[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]4(O)[C@@H]3CC[C@]2(O)C1
• InChI: InChI=1S/C32H48N2O6/c1-29-12-8-23(33(3)28(36)39-19-18-34-16-4-5-17-34)20-31(29,37)14-10-26-25(29)9-13-30(2)24(11-15-32(26,30)38)22-6-7-27(35)40-21-22/h6-7,21,23-26,37-38H,4-5,8-20H2,1-3H3/t23-,24+,25-,26+,29+,30+,31-,32-/m0/s1
• InChIKey: VFUMLDOVYFKGQI-CHEDQIAOSA-N
• XLogP: 4.53
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.74
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-ylethyl N-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylcarbamate?

The IUPAC name of 2-pyrrolidin-1-ylethyl N-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylcarbamate (CID 90010045) is 2-pyrrolidin-1-ylethyl N-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylcarbamate.

What is the SMILES notation for 2-pyrrolidin-1-ylethyl N-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylcarbamate?

The canonical SMILES for 2-pyrrolidin-1-ylethyl N-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylcarbamate is CN(C(=O)OCCN1CCCC1)[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]4(O)[C@@H]3CC[C@]2(O)C1.

What is the InChIKey of 2-pyrrolidin-1-ylethyl N-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylcarbamate?

The InChIKey is VFUMLDOVYFKGQI-CHEDQIAOSA-N. The full InChI is InChI=1S/C32H48N2O6/c1-29-12-8-23(33(3)28(36)39-19-18-34-16-4-5-17-34)20-31(29,37)14-10-26-25(29)9-13-30(2)24(11-15-32(26,30)38)22-6-7-27(35)40-21-22/h6-7,21,23-26,37-38H,4-5,8-20H2,1-3H3/t23-,24+,25-,26+,29+,30+,31-,32-/m0/s1.

What are the key properties of 2-pyrrolidin-1-ylethyl N-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylcarbamate?

2-pyrrolidin-1-ylethyl N-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylcarbamate has a molecular weight of 556.74 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-pyrrolidin-1-ylethyl N-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylcarbamate is sourced from PubChem (CID 90010045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).