(8S,9S,10R,11R,13S,14S,16R,17S)-17-[2-[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C38H54N6O5 — CID 11700342

IUPAC(8S,9S,10R,11R,13S,14S,16R,17S)-17-[2-[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@]2(C)[C@H]1C(=O)CN1CCN(c2cc(N3CCOCC3)nc(N3CCOCC3)n2)CC1
InChIInChI=1S/C38H54N6O5/c1-25-20-29-28-5-4-26-21-27(45)6-7-37(26,2)35(28)30(46)23-38(29,3)34(25)31(47)24-41-8-10-42(11-9-41)32-22-33(43-12-16-48-17-13-43)40-36(39-32)44-14-18-49-19-15-44/h6-7,21-22,25,28-30,34-35,46H,4-5,8-20,23-24H2,1-3H3/t25-,28+,29+,30-,34-,35-,37+,38+/m1/s1
InChIKeyRAFRLOQVNMITBR-RSSXTKDUSA-N
MW674.89 g/mol
LogP2.98
Rot. Bonds6

About (8S,9S,10R,11R,13S,14S,16R,17S)-17-[2-[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10R,11R,13S,14S,16R,17S)-17-[2-[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 11700342) has the molecular formula C38H54N6O5 and a molecular weight of 674.89 g/mol. Its IUPAC name is (8S,9S,10R,11R,13S,14S,16R,17S)-17-[2-[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,11R,13S,14S,16R,17S)-17-[2-[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID11700342
Molecular FormulaC38H54N6O5
Molecular Weight674.89 g/mol
Exact Mass674.42
IUPAC Name(8S,9S,10R,11R,13S,14S,16R,17S)-17-[2-[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@]2(C)[C@H]1C(=O)CN1CCN(c2cc(N3CCOCC3)nc(N3CCOCC3)n2)CC1
InChIInChI=1S/C38H54N6O5/c1-25-20-29-28-5-4-26-21-27(45)6-7-37(26,2)35(28)30(46)23-38(29,3)34(25)31(47)24-41-8-10-42(11-9-41)32-22-33(43-12-16-48-17-13-43)40-36(39-32)44-14-18-49-19-15-44/h6-7,21-22,25,28-30,34-35,46H,4-5,8-20,23-24H2,1-3H3/t25-,28+,29+,30-,34-,35-,37+,38+/m1/s1
InChIKeyRAFRLOQVNMITBR-RSSXTKDUSA-N
XLogP2.98
TPSA111.57 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.89
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (8S,9S,10R,11R,13S,14S,16R,17S)-17-[2-[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,11R,13S,14S,16R,17S)-17-[2-[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,11R,13S,14S,16R,17S)-17-[2-[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 11700342) is (8S,9S,10R,11R,13S,14S,16R,17S)-17-[2-[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,11R,13S,14S,16R,17S)-17-[2-[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,11R,13S,14S,16R,17S)-17-[2-[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@]2(C)[C@H]1C(=O)CN1CCN(c2cc(N3CCOCC3)nc(N3CCOCC3)n2)CC1.
What is the InChIKey of (8S,9S,10R,11R,13S,14S,16R,17S)-17-[2-[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is RAFRLOQVNMITBR-RSSXTKDUSA-N. The full InChI is InChI=1S/C38H54N6O5/c1-25-20-29-28-5-4-26-21-27(45)6-7-37(26,2)35(28)30(46)23-38(29,3)34(25)31(47)24-41-8-10-42(11-9-41)32-22-33(43-12-16-48-17-13-43)40-36(39-32)44-14-18-49-19-15-44/h6-7,21-22,25,28-30,34-35,46H,4-5,8-20,23-24H2,1-3H3/t25-,28+,29+,30-,34-,35-,37+,38+/m1/s1.
What are the key properties of (8S,9S,10R,11R,13S,14S,16R,17S)-17-[2-[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10R,11R,13S,14S,16R,17S)-17-[2-[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 674.89 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,11R,13S,14S,16R,17S)-17-[2-[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 11700342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).