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

C28H42N2O4 — CID 90009691

IUPAC5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(3R)-3-aminopyrrolidin-1-yl]-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
SMILESC[C@]12CC[C@H](N3CC[C@@H](N)C3)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
InChIInChI=1S/C28H42N2O4/c1-25-10-5-20(30-14-9-19(29)16-30)15-27(25,32)12-7-23-22(25)6-11-26(2)21(8-13-28(23,26)33)18-3-4-24(31)34-17-18/h3-4,17,19-23,32-33H,5-16,29H2,1-2H3/t19-,20+,21-,22+,23-,25-,26-,27+,28+/m1/s1
InChIKeyOOCPIGLYFXPELV-ZNNQAODTSA-N
MW470.65 g/mol
LogP3.40
Rot. Bonds2

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

5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(3R)-3-aminopyrrolidin-1-yl]-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one (PubChem CID 90009691) has the molecular formula C28H42N2O4 and a molecular weight of 470.65 g/mol. Its IUPAC name is 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(3R)-3-aminopyrrolidin-1-yl]-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one.

Molecular Properties

Compound Name5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(3R)-3-aminopyrrolidin-1-yl]-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
PubChem CID90009691
Molecular FormulaC28H42N2O4
Molecular Weight470.65 g/mol
Exact Mass470.31
IUPAC Name5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(3R)-3-aminopyrrolidin-1-yl]-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
SMILESC[C@]12CC[C@H](N3CC[C@@H](N)C3)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
InChIInChI=1S/C28H42N2O4/c1-25-10-5-20(30-14-9-19(29)16-30)15-27(25,32)12-7-23-22(25)6-11-26(2)21(8-13-28(23,26)33)18-3-4-24(31)34-17-18/h3-4,17,19-23,32-33H,5-16,29H2,1-2H3/t19-,20+,21-,22+,23-,25-,26-,27+,28+/m1/s1
InChIKeyOOCPIGLYFXPELV-ZNNQAODTSA-N
XLogP3.40
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.65
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(3R)-3-aminopyrrolidin-1-yl]-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(3R)-3-aminopyrrolidin-1-yl]-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?
The IUPAC name of 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(3R)-3-aminopyrrolidin-1-yl]-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one (CID 90009691) is 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(3R)-3-aminopyrrolidin-1-yl]-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one.
What is the SMILES notation for 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(3R)-3-aminopyrrolidin-1-yl]-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?
The canonical SMILES for 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(3R)-3-aminopyrrolidin-1-yl]-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one is C[C@]12CC[C@H](N3CC[C@@H](N)C3)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O.
What is the InChIKey of 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(3R)-3-aminopyrrolidin-1-yl]-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?
The InChIKey is OOCPIGLYFXPELV-ZNNQAODTSA-N. The full InChI is InChI=1S/C28H42N2O4/c1-25-10-5-20(30-14-9-19(29)16-30)15-27(25,32)12-7-23-22(25)6-11-26(2)21(8-13-28(23,26)33)18-3-4-24(31)34-17-18/h3-4,17,19-23,32-33H,5-16,29H2,1-2H3/t19-,20+,21-,22+,23-,25-,26-,27+,28+/m1/s1.
What are the key properties of 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(3R)-3-aminopyrrolidin-1-yl]-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?
5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(3R)-3-aminopyrrolidin-1-yl]-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one has a molecular weight of 470.65 g/mol, XLogP of 3.40, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(3R)-3-aminopyrrolidin-1-yl]-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one is sourced from PubChem (CID 90009691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).