(8S,10S,13S,14S,16R,17S)-17-[2-[4-[2,6-bis(tert-butylamino)pyrimidin-4-yl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

C38H56N6O2 — CID 67769771

IUPAC(8S,10S,13S,14S,16R,17S)-17-[2-[4-[2,6-bis(tert-butylamino)pyrimidin-4-yl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2cc(NC(C)(C)C)nc(NC(C)(C)C)n2)CC1
InChIInChI=1S/C38H56N6O2/c1-24-20-29-27-11-10-25-21-26(45)12-14-37(25,8)28(27)13-15-38(29,9)33(24)30(46)23-43-16-18-44(19-17-43)32-22-31(41-35(2,3)4)39-34(40-32)42-36(5,6)7/h12-14,21-22,24,27,29,33H,10-11,15-20,23H2,1-9H3,(H2,39,40,41,42)/t24-,27-,29+,33-,37+,38+/m1/s1
InChIKeyGWWXOYDDFSZPDJ-NNHCJFQASA-N
MW628.91 g/mol
LogP6.68
Rot. Bonds6

About (8S,10S,13S,14S,16R,17S)-17-[2-[4-[2,6-bis(tert-butylamino)pyrimidin-4-yl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

(8S,10S,13S,14S,16R,17S)-17-[2-[4-[2,6-bis(tert-butylamino)pyrimidin-4-yl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 67769771) has the molecular formula C38H56N6O2 and a molecular weight of 628.91 g/mol. Its IUPAC name is (8S,10S,13S,14S,16R,17S)-17-[2-[4-[2,6-bis(tert-butylamino)pyrimidin-4-yl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,10S,13S,14S,16R,17S)-17-[2-[4-[2,6-bis(tert-butylamino)pyrimidin-4-yl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID67769771
Molecular FormulaC38H56N6O2
Molecular Weight628.91 g/mol
Exact Mass628.45
IUPAC Name(8S,10S,13S,14S,16R,17S)-17-[2-[4-[2,6-bis(tert-butylamino)pyrimidin-4-yl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2cc(NC(C)(C)C)nc(NC(C)(C)C)n2)CC1
InChIInChI=1S/C38H56N6O2/c1-24-20-29-27-11-10-25-21-26(45)12-14-37(25,8)28(27)13-15-38(29,9)33(24)30(46)23-43-16-18-44(19-17-43)32-22-31(41-35(2,3)4)39-34(40-32)42-36(5,6)7/h12-14,21-22,24,27,29,33H,10-11,15-20,23H2,1-9H3,(H2,39,40,41,42)/t24-,27-,29+,33-,37+,38+/m1/s1
InChIKeyGWWXOYDDFSZPDJ-NNHCJFQASA-N
XLogP6.68
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.91
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (8S,10S,13S,14S,16R,17S)-17-[2-[4-[2,6-bis(tert-butylamino)pyrimidin-4-yl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,10S,13S,14S,16R,17S)-17-[2-[4-[2,6-bis(tert-butylamino)pyrimidin-4-yl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,10S,13S,14S,16R,17S)-17-[2-[4-[2,6-bis(tert-butylamino)pyrimidin-4-yl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (CID 67769771) is (8S,10S,13S,14S,16R,17S)-17-[2-[4-[2,6-bis(tert-butylamino)pyrimidin-4-yl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,10S,13S,14S,16R,17S)-17-[2-[4-[2,6-bis(tert-butylamino)pyrimidin-4-yl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,10S,13S,14S,16R,17S)-17-[2-[4-[2,6-bis(tert-butylamino)pyrimidin-4-yl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one is C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2cc(NC(C)(C)C)nc(NC(C)(C)C)n2)CC1.
What is the InChIKey of (8S,10S,13S,14S,16R,17S)-17-[2-[4-[2,6-bis(tert-butylamino)pyrimidin-4-yl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is GWWXOYDDFSZPDJ-NNHCJFQASA-N. The full InChI is InChI=1S/C38H56N6O2/c1-24-20-29-27-11-10-25-21-26(45)12-14-37(25,8)28(27)13-15-38(29,9)33(24)30(46)23-43-16-18-44(19-17-43)32-22-31(41-35(2,3)4)39-34(40-32)42-36(5,6)7/h12-14,21-22,24,27,29,33H,10-11,15-20,23H2,1-9H3,(H2,39,40,41,42)/t24-,27-,29+,33-,37+,38+/m1/s1.
What are the key properties of (8S,10S,13S,14S,16R,17S)-17-[2-[4-[2,6-bis(tert-butylamino)pyrimidin-4-yl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
(8S,10S,13S,14S,16R,17S)-17-[2-[4-[2,6-bis(tert-butylamino)pyrimidin-4-yl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 628.91 g/mol, XLogP of 6.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10S,13S,14S,16R,17S)-17-[2-[4-[2,6-bis(tert-butylamino)pyrimidin-4-yl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 67769771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).